(2S)-2-(dihydroxyamino)-3-phenylpropanoate

C9H10NO4- — CID 46878439

IUPAC(2S)-2-(dihydroxyamino)-3-phenylpropanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)N(O)O
InChIInChI=1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/p-1/t8-/m0/s1
InChIKeyIDBRDXGJPFCEFF-QMMMGPOBSA-M
MW196.18 g/mol
LogP-0.57
Rot. Bonds4

About (2S)-2-(dihydroxyamino)-3-phenylpropanoate

(2S)-2-(dihydroxyamino)-3-phenylpropanoate (PubChem CID 46878439) has the molecular formula C9H10NO4- and a molecular weight of 196.18 g/mol. Its IUPAC name is (2S)-2-(dihydroxyamino)-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-(dihydroxyamino)-3-phenylpropanoate
PubChem CID46878439
Molecular FormulaC9H10NO4-
Molecular Weight196.18 g/mol
Exact Mass196.06
IUPAC Name(2S)-2-(dihydroxyamino)-3-phenylpropanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)N(O)O
InChIInChI=1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/p-1/t8-/m0/s1
InChIKeyIDBRDXGJPFCEFF-QMMMGPOBSA-M
XLogP-0.57
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
CID 160513351
CID 160513351
2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid
CID 174675777
disodium;2-benzylpropanedioate
CID 141289309
(2S)-2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[(1S)-1-carboxylato-2-phenylethyl]amino]ethyl]amino]ethyl]amino]-3-phenylpropanoate
CID 59895625
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
(2S)-2-cyano-3-phenylpropanoate
CID 6928308
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748
potassium 2-amino-3-phenylpropanoate
CID 23692488
(2S)-2,3-diphenylpropanoate
CID 6993748
copper bis((2S)-2-amino-3-phenylpropanoate)
CID 12989540

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dihydroxyamino)-3-phenylpropanoate?
The IUPAC name of (2S)-2-(dihydroxyamino)-3-phenylpropanoate (CID 46878439) is (2S)-2-(dihydroxyamino)-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-(dihydroxyamino)-3-phenylpropanoate?
The canonical SMILES for (2S)-2-(dihydroxyamino)-3-phenylpropanoate is O=C([O-])[C@H](Cc1ccccc1)N(O)O.
What is the InChIKey of (2S)-2-(dihydroxyamino)-3-phenylpropanoate?
The InChIKey is IDBRDXGJPFCEFF-QMMMGPOBSA-M. The full InChI is InChI=1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/p-1/t8-/m0/s1.
What are the key properties of (2S)-2-(dihydroxyamino)-3-phenylpropanoate?
(2S)-2-(dihydroxyamino)-3-phenylpropanoate has a molecular weight of 196.18 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dihydroxyamino)-3-phenylpropanoate is sourced from PubChem (CID 46878439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).