(2S)-2-[hydroxy(3-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid

C8H16NO6P — CID 173088646

IUPAC(2S)-2-[hydroxy(3-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(O)CC=CP(=O)(O)O
InChIInChI=1S/C8H16NO6P/c1-6(2)7(8(10)11)9(12)4-3-5-16(13,14)15/h3,5-7,12H,4H2,1-2H3,(H,10,11)(H2,13,14,15)/t7-/m0/s1
InChIKeyKZJCXNWWBKTOKQ-ZETCQYMHSA-N
MW253.19 g/mol
LogP0.48
Rot. Bonds6

About (2S)-2-[hydroxy(3-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid

(2S)-2-[hydroxy(3-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid (PubChem CID 173088646) has the molecular formula C8H16NO6P and a molecular weight of 253.19 g/mol. Its IUPAC name is (2S)-2-[hydroxy(3-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[hydroxy(3-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid
PubChem CID173088646
Molecular FormulaC8H16NO6P
Molecular Weight253.19 g/mol
Exact Mass253.07
IUPAC Name(2S)-2-[hydroxy(3-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(O)CC=CP(=O)(O)O
InChIInChI=1S/C8H16NO6P/c1-6(2)7(8(10)11)9(12)4-3-5-16(13,14)15/h3,5-7,12H,4H2,1-2H3,(H,10,11)(H2,13,14,15)/t7-/m0/s1
InChIKeyKZJCXNWWBKTOKQ-ZETCQYMHSA-N
XLogP0.48
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.19
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[bis(3-phosphonoprop-2-enyl)amino]-3-hydroxy-2-methylpropanoic acid
CID 173092232
(2S)-3-hydroxy-2-[methyl(3-phosphonoprop-2-enyl)amino]propanoic acid
CID 173088955
(2S)-2-[bis(3-phosphonoprop-2-enyl)amino]pentanoic acid
CID 173092377
(2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid
CID 87461807
2-[bis(1-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid
CID 87492014
2-(dimethylamino)-3-methylbutanoic acid;hydrochloride
CID 71299250
2-[bis(carboxymethyl)amino]-3-methylbutanoic acid
CID 23422375
2-(diphosphonoamino)-3-methylbutanedioic acid
CID 20556517
pent-1-enylphosphonic acid
CID 54140925
(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
CID 146192524
2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-3-methylbutanoic acid
CID 55004791
2-[carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid
CID 87096245

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[hydroxy(3-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[hydroxy(3-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid (CID 173088646) is (2S)-2-[hydroxy(3-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[hydroxy(3-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[hydroxy(3-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N(O)CC=CP(=O)(O)O.
What is the InChIKey of (2S)-2-[hydroxy(3-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid?
The InChIKey is KZJCXNWWBKTOKQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16NO6P/c1-6(2)7(8(10)11)9(12)4-3-5-16(13,14)15/h3,5-7,12H,4H2,1-2H3,(H,10,11)(H2,13,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-[hydroxy(3-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid?
(2S)-2-[hydroxy(3-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid has a molecular weight of 253.19 g/mol, XLogP of 0.48, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[hydroxy(3-phosphonoprop-2-enyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 173088646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).