(2S)-2-[[(2R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid

C27H44IN3O7Si — CID 11050684

IUPAC(2S)-2-[[(2R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)c(I)c1)N(C)C(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H44IN3O7Si/c1-16(30-25(36)37-26(3,4)5)23(33)31(9)20(22(32)29-17(2)24(34)35)15-18-12-13-21(19(28)14-18)38-39(10,11)27(6,7)8/h12-14,16-17,20H,15H2,1-11H3,(H,29,32)(H,30,36)(H,34,35)/t16-,17-,20+/m0/s1
InChIKeyTVCJYFAZEONYMP-ABSDTBQOSA-N
MW677.65 g/mol
LogP4.55
Rot. Bonds10

About (2S)-2-[[(2R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 11050684) has the molecular formula C27H44IN3O7Si and a molecular weight of 677.65 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid
PubChem CID11050684
Molecular FormulaC27H44IN3O7Si
Molecular Weight677.65 g/mol
Exact Mass677.20
IUPAC Name(2S)-2-[[(2R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)c(I)c1)N(C)C(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H44IN3O7Si/c1-16(30-25(36)37-26(3,4)5)23(33)31(9)20(22(32)29-17(2)24(34)35)15-18-12-13-21(19(28)14-18)38-39(10,11)27(6,7)8/h12-14,16-17,20H,15H2,1-11H3,(H,29,32)(H,30,36)(H,34,35)/t16-,17-,20+/m0/s1
InChIKeyTVCJYFAZEONYMP-ABSDTBQOSA-N
XLogP4.55
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.65
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[(2R)-2-[(2-aminoacetyl)-methylamino]-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]propanoyl]amino]propanoate
CID 11017284
(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67531897
5-[3-amino-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 174983891
(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 24764373
tert-butyl (2S)-2-[[(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11007092
tert-butyl N-[(2S)-1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-3-hydroxypropan-2-yl]carbamate
CID 102196365
(2S)-3-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71624032
(2R)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid
CID 175023707
(2S)-3-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-diiodophenoxy]-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174063862
(2R)-3-(4-hydroxy-3-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 11112614
tert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-yl]carbamate
CID 175230799
(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoic acid
CID 118728017

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid (CID 11050684) is (2S)-2-[[(2R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)c(I)c1)N(C)C(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is TVCJYFAZEONYMP-ABSDTBQOSA-N. The full InChI is InChI=1S/C27H44IN3O7Si/c1-16(30-25(36)37-26(3,4)5)23(33)31(9)20(22(32)29-17(2)24(34)35)15-18-12-13-21(19(28)14-18)38-39(10,11)27(6,7)8/h12-14,16-17,20H,15H2,1-11H3,(H,29,32)(H,30,36)(H,34,35)/t16-,17-,20+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid?
(2S)-2-[[(2R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 677.65 g/mol, XLogP of 4.55, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 11050684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).