(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid

C21H24N2O5 — CID 59254472

IUPAC(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
SMILESCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H24N2O5/c1-2-17(23-21(27)28-14-16-11-7-4-8-12-16)19(24)22-18(20(25)26)13-15-9-5-3-6-10-15/h3-12,17-18H,2,13-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)/t17-,18-/m0/s1
InChIKeyYHIDOKXLLUUWNS-ROUUACIJSA-N
MW384.43 g/mol
LogP2.50
Rot. Bonds9

About (2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid

(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid (PubChem CID 59254472) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
PubChem CID59254472
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
SMILESCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H24N2O5/c1-2-17(23-21(27)28-14-16-11-7-4-8-12-16)19(24)22-18(20(25)26)13-15-9-5-3-6-10-15/h3-12,17-18H,2,13-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)/t17-,18-/m0/s1
InChIKeyYHIDOKXLLUUWNS-ROUUACIJSA-N
XLogP2.50
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid with MolForge

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Related Compounds

ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane
CID 143293600
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
CID 67335724
CID 67335724
2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 13488140
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid (CID 59254472) is (2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid is CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid?
The InChIKey is YHIDOKXLLUUWNS-ROUUACIJSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-2-17(23-21(27)28-14-16-11-7-4-8-12-16)19(24)22-18(20(25)26)13-15-9-5-3-6-10-15/h3-12,17-18H,2,13-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)/t17-,18-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid?
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid has a molecular weight of 384.43 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid is sourced from PubChem (CID 59254472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).