(2S)-2-[[(2R)-3-amino-2,3-dimethylbutanoyl]amino]-4-methyl-4-phosphanylsulfanylpentanoic acid

C12H25N2O3PS — CID 167251320

IUPAC(2S)-2-[[(2R)-3-amino-2,3-dimethylbutanoyl]amino]-4-methyl-4-phosphanylsulfanylpentanoic acid
SMILESC[C@@H](C(=O)N[C@@H](CC(C)(C)SP)C(=O)O)C(C)(C)N
InChIInChI=1S/C12H25N2O3PS/c1-7(12(4,5)13)9(15)14-8(10(16)17)6-11(2,3)19-18/h7-8H,6,13,18H2,1-5H3,(H,14,15)(H,16,17)/t7-,8-/m0/s1
InChIKeyRUZVEFAYUZHYFB-YUMQZZPRSA-N
MW308.38 g/mol
LogP1.62
Rot. Bonds7

About (2S)-2-[[(2R)-3-amino-2,3-dimethylbutanoyl]amino]-4-methyl-4-phosphanylsulfanylpentanoic acid

(2S)-2-[[(2R)-3-amino-2,3-dimethylbutanoyl]amino]-4-methyl-4-phosphanylsulfanylpentanoic acid (PubChem CID 167251320) has the molecular formula C12H25N2O3PS and a molecular weight of 308.38 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-amino-2,3-dimethylbutanoyl]amino]-4-methyl-4-phosphanylsulfanylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-3-amino-2,3-dimethylbutanoyl]amino]-4-methyl-4-phosphanylsulfanylpentanoic acid
PubChem CID167251320
Molecular FormulaC12H25N2O3PS
Molecular Weight308.38 g/mol
Exact Mass308.13
IUPAC Name(2S)-2-[[(2R)-3-amino-2,3-dimethylbutanoyl]amino]-4-methyl-4-phosphanylsulfanylpentanoic acid
SMILESC[C@@H](C(=O)N[C@@H](CC(C)(C)SP)C(=O)O)C(C)(C)N
InChIInChI=1S/C12H25N2O3PS/c1-7(12(4,5)13)9(15)14-8(10(16)17)6-11(2,3)19-18/h7-8H,6,13,18H2,1-5H3,(H,14,15)(H,16,17)/t7-,8-/m0/s1
InChIKeyRUZVEFAYUZHYFB-YUMQZZPRSA-N
XLogP1.62
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R)-3-amino-2,3-dimethylbutanoyl]amino]-4-methyl-4-phosphanylsulfanylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[(4-amino-4-methylpentanoyl)amino]-4-methyl-4-phosphanylsulfanylpentanoic acid
CID 167251315
2-(2,3,3-trimethylbutanoylamino)butanoic acid
CID 120687072
(2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid
CID 120615278
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-fluoro-4-methylpentanoic acid
CID 134300907
3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 141364905
4-amino-2,4-dimethylpentanoic acid
CID 20501045
2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 23424270
(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 54117720
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
CID 87325400
(2S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 175279447

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-3-amino-2,3-dimethylbutanoyl]amino]-4-methyl-4-phosphanylsulfanylpentanoic acid?
The IUPAC name of (2S)-2-[[(2R)-3-amino-2,3-dimethylbutanoyl]amino]-4-methyl-4-phosphanylsulfanylpentanoic acid (CID 167251320) is (2S)-2-[[(2R)-3-amino-2,3-dimethylbutanoyl]amino]-4-methyl-4-phosphanylsulfanylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-3-amino-2,3-dimethylbutanoyl]amino]-4-methyl-4-phosphanylsulfanylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-3-amino-2,3-dimethylbutanoyl]amino]-4-methyl-4-phosphanylsulfanylpentanoic acid is C[C@@H](C(=O)N[C@@H](CC(C)(C)SP)C(=O)O)C(C)(C)N.
What is the InChIKey of (2S)-2-[[(2R)-3-amino-2,3-dimethylbutanoyl]amino]-4-methyl-4-phosphanylsulfanylpentanoic acid?
The InChIKey is RUZVEFAYUZHYFB-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H25N2O3PS/c1-7(12(4,5)13)9(15)14-8(10(16)17)6-11(2,3)19-18/h7-8H,6,13,18H2,1-5H3,(H,14,15)(H,16,17)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-3-amino-2,3-dimethylbutanoyl]amino]-4-methyl-4-phosphanylsulfanylpentanoic acid?
(2S)-2-[[(2R)-3-amino-2,3-dimethylbutanoyl]amino]-4-methyl-4-phosphanylsulfanylpentanoic acid has a molecular weight of 308.38 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-3-amino-2,3-dimethylbutanoyl]amino]-4-methyl-4-phosphanylsulfanylpentanoic acid is sourced from PubChem (CID 167251320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).