(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid

C19H21NO4 — CID 167455758

IUPAC(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)OCCCc1ccccc1
InChIInChI=1S/C19H21NO4/c21-18(22)17(14-16-10-5-2-6-11-16)20-19(23)24-13-7-12-15-8-3-1-4-9-15/h1-6,8-11,17H,7,12-14H2,(H,20,23)(H,21,22)/t17-/m0/s1
InChIKeyRYPPORQPZINGBY-KRWDZBQOSA-N
MW327.38 g/mol
LogP3.04
Rot. Bonds8

About (2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid

(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid (PubChem CID 167455758) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid
PubChem CID167455758
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)OCCCc1ccccc1
InChIInChI=1S/C19H21NO4/c21-18(22)17(14-16-10-5-2-6-11-16)20-19(23)24-13-7-12-15-8-3-1-4-9-15/h1-6,8-11,17H,7,12-14H2,(H,20,23)(H,21,22)/t17-/m0/s1
InChIKeyRYPPORQPZINGBY-KRWDZBQOSA-N
XLogP3.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid
CID 70045561
3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 60706861
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(2R)-2-[[2-(2-aminoethoxy)acetyl]amino]-3-phenylpropanoic acid
CID 104902054
(2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid
CID 54102371
(2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid
CID 54537208
(2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid
CID 140538426
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid (CID 167455758) is (2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)OCCCc1ccccc1.
What is the InChIKey of (2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid?
The InChIKey is RYPPORQPZINGBY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21NO4/c21-18(22)17(14-16-10-5-2-6-11-16)20-19(23)24-13-7-12-15-8-3-1-4-9-15/h1-6,8-11,17H,7,12-14H2,(H,20,23)(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid?
(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid is sourced from PubChem (CID 167455758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).