(2S)-2-(diphosphanylamino)-3-(4-prop-2-enoxyphenyl)propanoic acid

C12H17NO3P2 — CID 59990438

IUPAC(2S)-2-(diphosphanylamino)-3-(4-prop-2-enoxyphenyl)propanoic acid
SMILESC=CCOc1ccc(C[C@H](NPP)C(=O)O)cc1
InChIInChI=1S/C12H17NO3P2/c1-2-7-16-10-5-3-9(4-6-10)8-11(12(14)15)13-18-17/h2-6,11,13,18H,1,7-8,17H2,(H,14,15)/t11-/m0/s1
InChIKeyOOVRTVLIVZYIEQ-NSHDSACASA-N
MW285.22 g/mol
LogP2.22
Rot. Bonds8

About (2S)-2-(diphosphanylamino)-3-(4-prop-2-enoxyphenyl)propanoic acid

(2S)-2-(diphosphanylamino)-3-(4-prop-2-enoxyphenyl)propanoic acid (PubChem CID 59990438) has the molecular formula C12H17NO3P2 and a molecular weight of 285.22 g/mol. Its IUPAC name is (2S)-2-(diphosphanylamino)-3-(4-prop-2-enoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(diphosphanylamino)-3-(4-prop-2-enoxyphenyl)propanoic acid
PubChem CID59990438
Molecular FormulaC12H17NO3P2
Molecular Weight285.22 g/mol
Exact Mass285.07
IUPAC Name(2S)-2-(diphosphanylamino)-3-(4-prop-2-enoxyphenyl)propanoic acid
SMILESC=CCOc1ccc(C[C@H](NPP)C(=O)O)cc1
InChIInChI=1S/C12H17NO3P2/c1-2-7-16-10-5-3-9(4-6-10)8-11(12(14)15)13-18-17/h2-6,11,13,18H,1,7-8,17H2,(H,14,15)/t11-/m0/s1
InChIKeyOOVRTVLIVZYIEQ-NSHDSACASA-N
XLogP2.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-amino-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid
CID 90134477
2-[[2-[[2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pent-4-enoic acid
CID 155436628
(3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one
CID 170070468
(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid;hydrochloride
CID 68625164
(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid
CID 66847200
(2S)-4-hydroxy-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid
CID 107822149
(2S)-2-[(4-prop-2-enoxybenzoyl)amino]pentanoic acid
CID 107564291
(2R)-4-amino-4-oxo-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid
CID 107821251
methyl (2S)-3-(4-prop-2-enoxyphenyl)-2-pyrrol-1-ylpropanoate
CID 102183908
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
2-(4-prop-2-enoxyphenyl)acetyl chloride
CID 22625448
(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 171776922

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(diphosphanylamino)-3-(4-prop-2-enoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(diphosphanylamino)-3-(4-prop-2-enoxyphenyl)propanoic acid (CID 59990438) is (2S)-2-(diphosphanylamino)-3-(4-prop-2-enoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(diphosphanylamino)-3-(4-prop-2-enoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(diphosphanylamino)-3-(4-prop-2-enoxyphenyl)propanoic acid is C=CCOc1ccc(C[C@H](NPP)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(diphosphanylamino)-3-(4-prop-2-enoxyphenyl)propanoic acid?
The InChIKey is OOVRTVLIVZYIEQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO3P2/c1-2-7-16-10-5-3-9(4-6-10)8-11(12(14)15)13-18-17/h2-6,11,13,18H,1,7-8,17H2,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-(diphosphanylamino)-3-(4-prop-2-enoxyphenyl)propanoic acid?
(2S)-2-(diphosphanylamino)-3-(4-prop-2-enoxyphenyl)propanoic acid has a molecular weight of 285.22 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(diphosphanylamino)-3-(4-prop-2-enoxyphenyl)propanoic acid is sourced from PubChem (CID 59990438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).