benzyl (3S)-3-(3-aminopropanoylamino)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate

C30H33N3O6 — CID 10369751

IUPACbenzyl (3S)-3-(3-aminopropanoylamino)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
SMILESNCCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H33N3O6/c31-17-16-27(34)32-25(19-28(35)38-20-23-12-6-2-7-13-23)29(36)33-26(18-22-10-4-1-5-11-22)30(37)39-21-24-14-8-3-9-15-24/h1-15,25-26H,16-21,31H2,(H,32,34)(H,33,36)/t25-,26-/m0/s1
InChIKeyLQQQFIWHFPELQT-UIOOFZCWSA-N
MW531.61 g/mol
LogP2.42
Rot. Bonds14

About benzyl (3S)-3-(3-aminopropanoylamino)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate

benzyl (3S)-3-(3-aminopropanoylamino)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate (PubChem CID 10369751) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is benzyl (3S)-3-(3-aminopropanoylamino)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-(3-aminopropanoylamino)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
PubChem CID10369751
Molecular FormulaC30H33N3O6
Molecular Weight531.61 g/mol
Exact Mass531.24
IUPAC Namebenzyl (3S)-3-(3-aminopropanoylamino)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
SMILESNCCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H33N3O6/c31-17-16-27(34)32-25(19-28(35)38-20-23-12-6-2-7-13-23)29(36)33-26(18-22-10-4-1-5-11-22)30(37)39-21-24-14-8-3-9-15-24/h1-15,25-26H,16-21,31H2,(H,32,34)(H,33,36)/t25-,26-/m0/s1
InChIKeyLQQQFIWHFPELQT-UIOOFZCWSA-N
XLogP2.42
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

benzyl (3R)-3-[(2-aminoacetyl)amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 16735591
benzyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 10371852
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 26791006
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822
benzyl (3S)-3-[3-[(5-cyanopyridine-2-carbonyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 54354798
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 91977223
benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate
CID 11104238
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl (2R)-3-(4-chlorophenyl)-2-[[(2R)-2-iodopropanoyl]amino]propanoate
CID 126591111
benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate
CID 172500735
(2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 10228561

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(3-aminopropanoylamino)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate?
The IUPAC name of benzyl (3S)-3-(3-aminopropanoylamino)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate (CID 10369751) is benzyl (3S)-3-(3-aminopropanoylamino)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate.
What is the SMILES notation for benzyl (3S)-3-(3-aminopropanoylamino)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate?
The canonical SMILES for benzyl (3S)-3-(3-aminopropanoylamino)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate is NCCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-(3-aminopropanoylamino)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate?
The InChIKey is LQQQFIWHFPELQT-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H33N3O6/c31-17-16-27(34)32-25(19-28(35)38-20-23-12-6-2-7-13-23)29(36)33-26(18-22-10-4-1-5-11-22)30(37)39-21-24-14-8-3-9-15-24/h1-15,25-26H,16-21,31H2,(H,32,34)(H,33,36)/t25-,26-/m0/s1.
What are the key properties of benzyl (3S)-3-(3-aminopropanoylamino)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate?
benzyl (3S)-3-(3-aminopropanoylamino)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate has a molecular weight of 531.61 g/mol, XLogP of 2.42, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(3-aminopropanoylamino)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate is sourced from PubChem (CID 10369751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).