(2S)-2-[[(2S)-2-[[(2S,3R)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

C31H43N3O8 — CID 146170161

IUPAC(2S)-2-[[(2S)-2-[[(2S,3R)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCOCO[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H43N3O8/c1-20(2)25(27(35)32-24(29(37)38)18-22-15-11-8-12-16-22)34-28(36)26(41-19-40-6)23(17-21-13-9-7-10-14-21)33-30(39)42-31(3,4)5/h7-16,20,23-26H,17-19H2,1-6H3,(H,32,35)(H,33,39)(H,34,36)(H,37,38)/t23-,24+,25+,26+/m1/s1
InChIKeySJWVZJKSUATXRH-RSYZFUPGSA-N
MW585.70 g/mol
LogP3.06
Rot. Bonds15

About (2S)-2-[[(2S)-2-[[(2S,3R)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[(2S,3R)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 146170161) has the molecular formula C31H43N3O8 and a molecular weight of 585.70 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3R)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S,3R)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
PubChem CID146170161
Molecular FormulaC31H43N3O8
Molecular Weight585.70 g/mol
Exact Mass585.31
IUPAC Name(2S)-2-[[(2S)-2-[[(2S,3R)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCOCO[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H43N3O8/c1-20(2)25(27(35)32-24(29(37)38)18-22-15-11-8-12-16-22)34-28(36)26(41-19-40-6)23(17-21-13-9-7-10-14-21)33-30(39)42-31(3,4)5/h7-16,20,23-26H,17-19H2,1-6H3,(H,32,35)(H,33,39)(H,34,36)(H,37,38)/t23-,24+,25+,26+/m1/s1
InChIKeySJWVZJKSUATXRH-RSYZFUPGSA-N
XLogP3.06
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.70
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 22860942
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841
(2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 118521129
tert-butyl N-[(2R)-3-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 10937708
2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 14256958
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
2-(2-methoxyethoxy)ethyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate
CID 10863585
methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 10577917

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (CID 146170161) is (2S)-2-[[(2S)-2-[[(2S,3R)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3R)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3R)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid is COCO[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3R)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is SJWVZJKSUATXRH-RSYZFUPGSA-N. The full InChI is InChI=1S/C31H43N3O8/c1-20(2)25(27(35)32-24(29(37)38)18-22-15-11-8-12-16-22)34-28(36)26(41-19-40-6)23(17-21-13-9-7-10-14-21)33-30(39)42-31(3,4)5/h7-16,20,23-26H,17-19H2,1-6H3,(H,32,35)(H,33,39)(H,34,36)(H,37,38)/t23-,24+,25+,26+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3R)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[[(2S,3R)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 585.70 g/mol, XLogP of 3.06, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S,3R)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 146170161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).