[(2S)-1-amino-3-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]propan-2-yl]carbamic acid

C22H29N3O3 — CID 122530716

IUPAC[(2S)-1-amino-3-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]propan-2-yl]carbamic acid
SMILESNC[C@@H](CNC(=O)C(CCc1ccccc1)CCc1ccccc1)NC(=O)O
InChIInChI=1S/C22H29N3O3/c23-15-20(25-22(27)28)16-24-21(26)19(13-11-17-7-3-1-4-8-17)14-12-18-9-5-2-6-10-18/h1-10,19-20,25H,11-16,23H2,(H,24,26)(H,27,28)/t20-/m0/s1
InChIKeyVUSREBAQGCFWEE-FQEVSTJZSA-N
MW383.49 g/mol
LogP2.58
Rot. Bonds11

About [(2S)-1-amino-3-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]propan-2-yl]carbamic acid

[(2S)-1-amino-3-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]propan-2-yl]carbamic acid (PubChem CID 122530716) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is [(2S)-1-amino-3-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-amino-3-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]propan-2-yl]carbamic acid
PubChem CID122530716
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name[(2S)-1-amino-3-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]propan-2-yl]carbamic acid
SMILESNC[C@@H](CNC(=O)C(CCc1ccccc1)CCc1ccccc1)NC(=O)O
InChIInChI=1S/C22H29N3O3/c23-15-20(25-22(27)28)16-24-21(26)19(13-11-17-7-3-1-4-8-17)14-12-18-9-5-2-6-10-18/h1-10,19-20,25H,11-16,23H2,(H,24,26)(H,27,28)/t20-/m0/s1
InChIKeyVUSREBAQGCFWEE-FQEVSTJZSA-N
XLogP2.58
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

[1-amino-3-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]propan-2-yl]carbamic acid
CID 122530718
[(3R)-1-oxo-5-phenylpentan-3-yl]carbamic acid
CID 89313681
2-amino-N-(1,5-diphenylpentan-3-yl)acetamide
CID 119340752
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate
CID 163992812
N-[(2R)-1-amino-4-phenylbutan-2-yl]-2-phenylbenzamide
CID 68727278
(3R)-3-methoxycarbonyl-5-phenylpentanoic acid
CID 18652850
ethyl 2-(ethylaminomethyl)-4-phenylbutanoate
CID 13191431
N-[(2S)-3-amino-2-methylpropyl]-4-phenyl-2-(2-phenylethyl)butanamide;tert-butyl N-[(2R)-3-amino-2-methylpropyl]carbamate;tert-butyl N-[(2R)-2-methyl-3-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]propyl]carbamate;N-[(2S)-2,3-diaminopropyl]-4-phenyl-2-(2-phenylethyl)butanamide;4-phenyl-2-(2-phenylethyl)butanoic acid
CID 158854433
carbamic acid;4-phenylbutane-1,2-diamine
CID 70126726
N-(1-amino-3-phenylpropan-2-yl)-3-methylfuran-2-carboxamide
CID 63753408
1-amino-3-(1,5-diphenylpentan-3-ylamino)propan-2-ol
CID 23467801
N-(1-amino-4-phenylbutan-2-yl)-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 68726589

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-3-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-amino-3-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]propan-2-yl]carbamic acid (CID 122530716) is [(2S)-1-amino-3-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-amino-3-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-amino-3-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]propan-2-yl]carbamic acid is NC[C@@H](CNC(=O)C(CCc1ccccc1)CCc1ccccc1)NC(=O)O.
What is the InChIKey of [(2S)-1-amino-3-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]propan-2-yl]carbamic acid?
The InChIKey is VUSREBAQGCFWEE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N3O3/c23-15-20(25-22(27)28)16-24-21(26)19(13-11-17-7-3-1-4-8-17)14-12-18-9-5-2-6-10-18/h1-10,19-20,25H,11-16,23H2,(H,24,26)(H,27,28)/t20-/m0/s1.
What are the key properties of [(2S)-1-amino-3-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]propan-2-yl]carbamic acid?
[(2S)-1-amino-3-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]propan-2-yl]carbamic acid has a molecular weight of 383.49 g/mol, XLogP of 2.58, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-3-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]propan-2-yl]carbamic acid is sourced from PubChem (CID 122530716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).