(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide

C20H23N2O4- — CID 131718648

IUPAC(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide
SMILESC=CC[NH-].O=C(N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H17NO4.C3H6N/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14;1-2-3-4/h1-10,15H,11-12H2,(H,18,21)(H,19,20);2,4H,1,3H2/q;-1/t15-;/m0./s1
InChIKeyLINWXAGZNJOLBC-RSAXXLAASA-N
MW355.41 g/mol
LogP3.83
Rot. Bonds7

About (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide

(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide (PubChem CID 131718648) has the molecular formula C20H23N2O4- and a molecular weight of 355.41 g/mol. Its IUPAC name is (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide.

Molecular Properties

Compound Name(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide
PubChem CID131718648
Molecular FormulaC20H23N2O4-
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide
SMILESC=CC[NH-].O=C(N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H17NO4.C3H6N/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14;1-2-3-4/h1-10,15H,11-12H2,(H,18,21)(H,19,20);2,4H,1,3H2/q;-1/t15-;/m0./s1
InChIKeyLINWXAGZNJOLBC-RSAXXLAASA-N
XLogP3.83
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
(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
benzyl N-[(2R)-1-oxo-3-phenyl-1-(prop-2-enylamino)propan-2-yl]carbamate
CID 18638334
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride
CID 166177288
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
3-(4-carbamoylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309263

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide?
The IUPAC name of (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide (CID 131718648) is (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide.
What is the SMILES notation for (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide?
The canonical SMILES for (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide is C=CC[NH-].O=C(N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide?
The InChIKey is LINWXAGZNJOLBC-RSAXXLAASA-N. The full InChI is InChI=1S/C17H17NO4.C3H6N/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14;1-2-3-4/h1-10,15H,11-12H2,(H,18,21)(H,19,20);2,4H,1,3H2/q;-1/t15-;/m0./s1.
What are the key properties of (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide?
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide has a molecular weight of 355.41 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide is sourced from PubChem (CID 131718648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).