(2S)-2-[[(2S)-2-[butanoyl-[hydroxy(methyl)phosphoryl]amino]propanoyl]amino]propanoic acid

C11H21N2O6P — CID 87616364

IUPAC(2S)-2-[[(2S)-2-[butanoyl-[hydroxy(methyl)phosphoryl]amino]propanoyl]amino]propanoic acid
SMILESCCCC(=O)N([C@@H](C)C(=O)N[C@@H](C)C(=O)O)P(C)(=O)O
InChIInChI=1S/C11H21N2O6P/c1-5-6-9(14)13(20(4,18)19)8(3)10(15)12-7(2)11(16)17/h7-8H,5-6H2,1-4H3,(H,12,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
InChIKeyQSWMHQHINWMDMX-YUMQZZPRSA-N
MW308.27 g/mol
LogP0.41
Rot. Bonds7

About (2S)-2-[[(2S)-2-[butanoyl-[hydroxy(methyl)phosphoryl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[butanoyl-[hydroxy(methyl)phosphoryl]amino]propanoyl]amino]propanoic acid (PubChem CID 87616364) has the molecular formula C11H21N2O6P and a molecular weight of 308.27 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[butanoyl-[hydroxy(methyl)phosphoryl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[butanoyl-[hydroxy(methyl)phosphoryl]amino]propanoyl]amino]propanoic acid
PubChem CID87616364
Molecular FormulaC11H21N2O6P
Molecular Weight308.27 g/mol
Exact Mass308.11
IUPAC Name(2S)-2-[[(2S)-2-[butanoyl-[hydroxy(methyl)phosphoryl]amino]propanoyl]amino]propanoic acid
SMILESCCCC(=O)N([C@@H](C)C(=O)N[C@@H](C)C(=O)O)P(C)(=O)O
InChIInChI=1S/C11H21N2O6P/c1-5-6-9(14)13(20(4,18)19)8(3)10(15)12-7(2)11(16)17/h7-8H,5-6H2,1-4H3,(H,12,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
InChIKeyQSWMHQHINWMDMX-YUMQZZPRSA-N
XLogP0.41
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(pent-1-en-2-ylamino)propanoic acid
CID 143322782
2-(2-methylbutanoylamino)propanoic acid
CID 14758658
2-(2-methylundecanoylamino)propanoic acid
CID 89211024
2-[2-(phosphonoamino)propanoylamino]propanoic acid
CID 20550671
(2S)-2-(2-aminohexanoylamino)propanoic acid
CID 51063258
2-(2,4-dimethylpentanoylamino)propanoic acid
CID 90967232
2-[2-[(2-amino-4-dimethylphosphorylbutanoyl)amino]propanoylamino]propanoic acid
CID 162820848
(2S)-2-(2-but-3-enoxypropanoylamino)propanoic acid
CID 103791004
N-benzyl-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132649959
(2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]propanoic acid
CID 11949297
(2S)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 103791005
(2R)-2-[(5-amino-2-methylpentanoyl)amino]propanoic acid
CID 103868754

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[butanoyl-[hydroxy(methyl)phosphoryl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[butanoyl-[hydroxy(methyl)phosphoryl]amino]propanoyl]amino]propanoic acid (CID 87616364) is (2S)-2-[[(2S)-2-[butanoyl-[hydroxy(methyl)phosphoryl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[butanoyl-[hydroxy(methyl)phosphoryl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[butanoyl-[hydroxy(methyl)phosphoryl]amino]propanoyl]amino]propanoic acid is CCCC(=O)N([C@@H](C)C(=O)N[C@@H](C)C(=O)O)P(C)(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[butanoyl-[hydroxy(methyl)phosphoryl]amino]propanoyl]amino]propanoic acid?
The InChIKey is QSWMHQHINWMDMX-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H21N2O6P/c1-5-6-9(14)13(20(4,18)19)8(3)10(15)12-7(2)11(16)17/h7-8H,5-6H2,1-4H3,(H,12,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[butanoyl-[hydroxy(methyl)phosphoryl]amino]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[butanoyl-[hydroxy(methyl)phosphoryl]amino]propanoyl]amino]propanoic acid has a molecular weight of 308.27 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[butanoyl-[hydroxy(methyl)phosphoryl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 87616364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).