(2S)-2-[(4-amino-4-methylpentanoyl)amino]-4-methyl-4-phosphanylsulfanylpentanoic acid

C12H25N2O3PS — CID 167251315

IUPAC(2S)-2-[(4-amino-4-methylpentanoyl)amino]-4-methyl-4-phosphanylsulfanylpentanoic acid
SMILESCC(C)(N)CCC(=O)N[C@@H](CC(C)(C)SP)C(=O)O
InChIInChI=1S/C12H25N2O3PS/c1-11(2,13)6-5-9(15)14-8(10(16)17)7-12(3,4)19-18/h8H,5-7,13,18H2,1-4H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyAGJZFOKANRKOGB-QMMMGPOBSA-N
MW308.38 g/mol
LogP1.77
Rot. Bonds8

About (2S)-2-[(4-amino-4-methylpentanoyl)amino]-4-methyl-4-phosphanylsulfanylpentanoic acid

(2S)-2-[(4-amino-4-methylpentanoyl)amino]-4-methyl-4-phosphanylsulfanylpentanoic acid (PubChem CID 167251315) has the molecular formula C12H25N2O3PS and a molecular weight of 308.38 g/mol. Its IUPAC name is (2S)-2-[(4-amino-4-methylpentanoyl)amino]-4-methyl-4-phosphanylsulfanylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-amino-4-methylpentanoyl)amino]-4-methyl-4-phosphanylsulfanylpentanoic acid
PubChem CID167251315
Molecular FormulaC12H25N2O3PS
Molecular Weight308.38 g/mol
Exact Mass308.13
IUPAC Name(2S)-2-[(4-amino-4-methylpentanoyl)amino]-4-methyl-4-phosphanylsulfanylpentanoic acid
SMILESCC(C)(N)CCC(=O)N[C@@H](CC(C)(C)SP)C(=O)O
InChIInChI=1S/C12H25N2O3PS/c1-11(2,13)6-5-9(15)14-8(10(16)17)7-12(3,4)19-18/h8H,5-7,13,18H2,1-4H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyAGJZFOKANRKOGB-QMMMGPOBSA-N
XLogP1.77
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.77
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

(2R)-2-[(4-amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid
CID 80751277
(2S)-2-[[(2R)-3-amino-2,3-dimethylbutanoyl]amino]-4-methyl-4-phosphanylsulfanylpentanoic acid
CID 167251320
6-[(4-amino-4-methylpentanoyl)amino]-2-methylheptanoic acid
CID 65286229
4-amino-4-methyl-N-(1-methylsulfanylpropan-2-yl)pentanamide
CID 115740492
2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 77015010
4-amino-N-[(2S)-1-hydroxypropan-2-yl]-4-methylpentanamide
CID 107219055
(2S)-2-[(6-amino-4,4-dimethylhexanoyl)amino]-4-methylpentanoic acid
CID 79005179
(2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid
CID 64677368
5-amino-2-[(6-amino-4,4-dimethylhexanoyl)amino]-5-oxopentanoic acid
CID 65292107
4-amino-N-(1-hydroxy-4-methylpentan-3-yl)-4-methylpentanamide
CID 103810722
(2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 64677575
(2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 104906487

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-4-methylpentanoyl)amino]-4-methyl-4-phosphanylsulfanylpentanoic acid?
The IUPAC name of (2S)-2-[(4-amino-4-methylpentanoyl)amino]-4-methyl-4-phosphanylsulfanylpentanoic acid (CID 167251315) is (2S)-2-[(4-amino-4-methylpentanoyl)amino]-4-methyl-4-phosphanylsulfanylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-amino-4-methylpentanoyl)amino]-4-methyl-4-phosphanylsulfanylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-amino-4-methylpentanoyl)amino]-4-methyl-4-phosphanylsulfanylpentanoic acid is CC(C)(N)CCC(=O)N[C@@H](CC(C)(C)SP)C(=O)O.
What is the InChIKey of (2S)-2-[(4-amino-4-methylpentanoyl)amino]-4-methyl-4-phosphanylsulfanylpentanoic acid?
The InChIKey is AGJZFOKANRKOGB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H25N2O3PS/c1-11(2,13)6-5-9(15)14-8(10(16)17)7-12(3,4)19-18/h8H,5-7,13,18H2,1-4H3,(H,14,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-4-methylpentanoyl)amino]-4-methyl-4-phosphanylsulfanylpentanoic acid?
(2S)-2-[(4-amino-4-methylpentanoyl)amino]-4-methyl-4-phosphanylsulfanylpentanoic acid has a molecular weight of 308.38 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-4-methylpentanoyl)amino]-4-methyl-4-phosphanylsulfanylpentanoic acid is sourced from PubChem (CID 167251315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).