tert-butyl (2S)-2-[[(2R)-2-[[2-hydroxy-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate

C28H45N3O7 — CID 10697608

IUPACtert-butyl (2S)-2-[[(2R)-2-[[2-hydroxy-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
SMILESCCC(NC(=O)OCc1ccccc1)C(O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C28H45N3O7/c1-9-20(30-27(36)37-16-19-13-11-10-12-14-19)23(32)25(34)29-21(15-17(2)3)24(33)31-22(18(4)5)26(35)38-28(6,7)8/h10-14,17-18,20-23,32H,9,15-16H2,1-8H3,(H,29,34)(H,30,36)(H,31,33)/t20?,21-,22+,23?/m1/s1
InChIKeyCTAHCOKVMZDEON-JSPDHQCPSA-N
MW535.68 g/mol
LogP3.07
Rot. Bonds13

About tert-butyl (2S)-2-[[(2R)-2-[[2-hydroxy-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate

tert-butyl (2S)-2-[[(2R)-2-[[2-hydroxy-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate (PubChem CID 10697608) has the molecular formula C28H45N3O7 and a molecular weight of 535.68 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2R)-2-[[2-hydroxy-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2R)-2-[[2-hydroxy-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
PubChem CID10697608
Molecular FormulaC28H45N3O7
Molecular Weight535.68 g/mol
Exact Mass535.33
IUPAC Nametert-butyl (2S)-2-[[(2R)-2-[[2-hydroxy-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
SMILESCCC(NC(=O)OCc1ccccc1)C(O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C28H45N3O7/c1-9-20(30-27(36)37-16-19-13-11-10-12-14-19)23(32)25(34)29-21(15-17(2)3)24(33)31-22(18(4)5)26(35)38-28(6,7)8/h10-14,17-18,20-23,32H,9,15-16H2,1-8H3,(H,29,34)(H,30,36)(H,31,33)/t20?,21-,22+,23?/m1/s1
InChIKeyCTAHCOKVMZDEON-JSPDHQCPSA-N
XLogP3.07
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.68
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
benzyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoate
CID 11059968
methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoyl]amino]pentanoate
CID 100919488
benzyl (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid
CID 67825117
[benzyl-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]amino] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 102224726
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
benzyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 129440598
benzyl N-[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094
benzyl N-[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 4681743
benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 10816867
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoate
CID 13267555

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2R)-2-[[2-hydroxy-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2R)-2-[[2-hydroxy-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate (CID 10697608) is tert-butyl (2S)-2-[[(2R)-2-[[2-hydroxy-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2R)-2-[[2-hydroxy-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2R)-2-[[2-hydroxy-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate is CCC(NC(=O)OCc1ccccc1)C(O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2R)-2-[[2-hydroxy-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate?
The InChIKey is CTAHCOKVMZDEON-JSPDHQCPSA-N. The full InChI is InChI=1S/C28H45N3O7/c1-9-20(30-27(36)37-16-19-13-11-10-12-14-19)23(32)25(34)29-21(15-17(2)3)24(33)31-22(18(4)5)26(35)38-28(6,7)8/h10-14,17-18,20-23,32H,9,15-16H2,1-8H3,(H,29,34)(H,30,36)(H,31,33)/t20?,21-,22+,23?/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[(2R)-2-[[2-hydroxy-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate?
tert-butyl (2S)-2-[[(2R)-2-[[2-hydroxy-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate has a molecular weight of 535.68 g/mol, XLogP of 3.07, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2R)-2-[[2-hydroxy-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 10697608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).