(2R)-2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]-3-[[2-(methylamino)acetyl]amino]propanoic acid

C14H27N3O4S — CID 135140685

IUPAC(2R)-2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]-3-[[2-(methylamino)acetyl]amino]propanoic acid
SMILESCNCC(=O)NC[C@@H](NC(=O)CCSCC(C)(C)C)C(=O)O
InChIInChI=1S/C14H27N3O4S/c1-14(2,3)9-22-6-5-11(18)17-10(13(20)21)7-16-12(19)8-15-4/h10,15H,5-9H2,1-4H3,(H,16,19)(H,17,18)(H,20,21)/t10-/m1/s1
InChIKeyVYFHBTJHPXXMHJ-SNVBAGLBSA-N
MW333.45 g/mol
LogP0.06
Rot. Bonds10

About (2R)-2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]-3-[[2-(methylamino)acetyl]amino]propanoic acid

(2R)-2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]-3-[[2-(methylamino)acetyl]amino]propanoic acid (PubChem CID 135140685) has the molecular formula C14H27N3O4S and a molecular weight of 333.45 g/mol. Its IUPAC name is (2R)-2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]-3-[[2-(methylamino)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]-3-[[2-(methylamino)acetyl]amino]propanoic acid
PubChem CID135140685
Molecular FormulaC14H27N3O4S
Molecular Weight333.45 g/mol
Exact Mass333.17
IUPAC Name(2R)-2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]-3-[[2-(methylamino)acetyl]amino]propanoic acid
SMILESCNCC(=O)NC[C@@H](NC(=O)CCSCC(C)(C)C)C(=O)O
InChIInChI=1S/C14H27N3O4S/c1-14(2,3)9-22-6-5-11(18)17-10(13(20)21)7-16-12(19)8-15-4/h10,15H,5-9H2,1-4H3,(H,16,19)(H,17,18)(H,20,21)/t10-/m1/s1
InChIKeyVYFHBTJHPXXMHJ-SNVBAGLBSA-N
XLogP0.06
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethyl]-3-methylbutanamide
CID 135139796
2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]hexanedioic acid
CID 147834087
N-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide
CID 139446931
2-[3-(2-methylpropylsulfanyl)propanoylamino]butanoic acid
CID 115909884
2-[[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107474513
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(2,2-dimethylpropylsulfanyl)propanamide;methane
CID 159538287
(2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 171378142
(2S)-2,3-bis[(2-aminoacetyl)amino]propanoic acid
CID 166903453
2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 61157970
2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid
CID 115730734
N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 134167212
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]-3-[[2-(methylamino)acetyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]-3-[[2-(methylamino)acetyl]amino]propanoic acid (CID 135140685) is (2R)-2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]-3-[[2-(methylamino)acetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]-3-[[2-(methylamino)acetyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]-3-[[2-(methylamino)acetyl]amino]propanoic acid is CNCC(=O)NC[C@@H](NC(=O)CCSCC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]-3-[[2-(methylamino)acetyl]amino]propanoic acid?
The InChIKey is VYFHBTJHPXXMHJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H27N3O4S/c1-14(2,3)9-22-6-5-11(18)17-10(13(20)21)7-16-12(19)8-15-4/h10,15H,5-9H2,1-4H3,(H,16,19)(H,17,18)(H,20,21)/t10-/m1/s1.
What are the key properties of (2R)-2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]-3-[[2-(methylamino)acetyl]amino]propanoic acid?
(2R)-2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]-3-[[2-(methylamino)acetyl]amino]propanoic acid has a molecular weight of 333.45 g/mol, XLogP of 0.06, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]-3-[[2-(methylamino)acetyl]amino]propanoic acid is sourced from PubChem (CID 135140685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).