methyl (2S)-2-[[hydroxy(methyl)phosphinothioyl]amino]-3-phenylpropanoate

C11H16NO3PS — CID 11778055

IUPACmethyl (2S)-2-[[hydroxy(methyl)phosphinothioyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NP(C)(O)=S
InChIInChI=1S/C11H16NO3PS/c1-15-11(13)10(12-16(2,14)17)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H2,12,14,17)/t10-,16?/m0/s1
InChIKeyAFWXNQHVOIGQLQ-VQVVDHBBSA-N
MW273.29 g/mol
LogP1.29
Rot. Bonds5

About methyl (2S)-2-[[hydroxy(methyl)phosphinothioyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[hydroxy(methyl)phosphinothioyl]amino]-3-phenylpropanoate (PubChem CID 11778055) has the molecular formula C11H16NO3PS and a molecular weight of 273.29 g/mol. Its IUPAC name is methyl (2S)-2-[[hydroxy(methyl)phosphinothioyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[hydroxy(methyl)phosphinothioyl]amino]-3-phenylpropanoate
PubChem CID11778055
Molecular FormulaC11H16NO3PS
Molecular Weight273.29 g/mol
Exact Mass273.06
IUPAC Namemethyl (2S)-2-[[hydroxy(methyl)phosphinothioyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NP(C)(O)=S
InChIInChI=1S/C11H16NO3PS/c1-15-11(13)10(12-16(2,14)17)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H2,12,14,17)/t10-,16?/m0/s1
InChIKeyAFWXNQHVOIGQLQ-VQVVDHBBSA-N
XLogP1.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-formamido-3-phenylpropanoate
CID 595529
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
methyl (2S)-3-phenyl-2-(phosphorosoamino)propanoate
CID 174369868
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
CID 88626910
CID 88626910

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[hydroxy(methyl)phosphinothioyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[hydroxy(methyl)phosphinothioyl]amino]-3-phenylpropanoate (CID 11778055) is methyl (2S)-2-[[hydroxy(methyl)phosphinothioyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[hydroxy(methyl)phosphinothioyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[hydroxy(methyl)phosphinothioyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NP(C)(O)=S.
What is the InChIKey of methyl (2S)-2-[[hydroxy(methyl)phosphinothioyl]amino]-3-phenylpropanoate?
The InChIKey is AFWXNQHVOIGQLQ-VQVVDHBBSA-N. The full InChI is InChI=1S/C11H16NO3PS/c1-15-11(13)10(12-16(2,14)17)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H2,12,14,17)/t10-,16?/m0/s1.
What are the key properties of methyl (2S)-2-[[hydroxy(methyl)phosphinothioyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[hydroxy(methyl)phosphinothioyl]amino]-3-phenylpropanoate has a molecular weight of 273.29 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[hydroxy(methyl)phosphinothioyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 11778055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).