benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate

C36H37N3O8 — CID 165116906

IUPACbenzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate
SMILESNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C36H37N3O8/c37-33(41)19-17-29(39-36(44)47-24-27-14-8-3-9-15-27)34(42)38-30(35(43)46-23-26-12-6-2-7-13-26)20-28-16-18-31(40)32(21-28)45-22-25-10-4-1-5-11-25/h1-16,18,21,29-30,40H,17,19-20,22-24H2,(H2,37,41)(H,38,42)(H,39,44)/t29-,30-/m0/s1
InChIKeyZKLAVKIUYOPGEE-KYJUHHDHSA-N
MW639.71 g/mol
LogP4.30
Rot. Bonds16

About benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate

benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate (PubChem CID 165116906) has the molecular formula C36H37N3O8 and a molecular weight of 639.71 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate
PubChem CID165116906
Molecular FormulaC36H37N3O8
Molecular Weight639.71 g/mol
Exact Mass639.26
IUPAC Namebenzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate
SMILESNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C36H37N3O8/c37-33(41)19-17-29(39-36(44)47-24-27-14-8-3-9-15-27)34(42)38-30(35(43)46-23-26-12-6-2-7-13-26)20-28-16-18-31(40)32(21-28)45-22-25-10-4-1-5-11-25/h1-16,18,21,29-30,40H,17,19-20,22-24H2,(H2,37,41)(H,38,42)(H,39,44)/t29-,30-/m0/s1
InChIKeyZKLAVKIUYOPGEE-KYJUHHDHSA-N
XLogP4.30
TPSA166.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.71
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl (2S)-2-[[(2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate
CID 168763780
3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 121282452
methyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 14127737
benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[[(2S)-3-bis(phenylmethoxy)phosphoryloxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 168763796
2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 67799851
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18638341
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 73350441
(4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 58915993
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
benzyl (2S)-3-[4-bis(phenylmethoxy)phosphoryloxy-3-phenylmethoxyphenyl]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 165116866

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate (CID 165116906) is benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate is NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate?
The InChIKey is ZKLAVKIUYOPGEE-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H37N3O8/c37-33(41)19-17-29(39-36(44)47-24-27-14-8-3-9-15-27)34(42)38-30(35(43)46-23-26-12-6-2-7-13-26)20-28-16-18-31(40)32(21-28)45-22-25-10-4-1-5-11-25/h1-16,18,21,29-30,40H,17,19-20,22-24H2,(H2,37,41)(H,38,42)(H,39,44)/t29-,30-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate?
benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate has a molecular weight of 639.71 g/mol, XLogP of 4.30, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 165116906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).