2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C17H29N5O4S — CID 18222857

IUPAC2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C17H29N5O4S/c1-4-10(2)14(22-15(23)12(18)5-6-27-3)16(24)21-13(17(25)26)7-11-8-19-9-20-11/h8-10,12-14H,4-7,18H2,1-3H3,(H,19,20)(H,21,24)(H,22,23)(H,25,26)
InChIKeyNLHSFJQUHGCWSD-UHFFFAOYSA-N
MW399.52 g/mol
LogP0.13
Rot. Bonds12

About 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18222857) has the molecular formula C17H29N5O4S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID18222857
Molecular FormulaC17H29N5O4S
Molecular Weight399.52 g/mol
Exact Mass399.19
IUPAC Name2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C17H29N5O4S/c1-4-10(2)14(22-15(23)12(18)5-6-27-3)16(24)21-13(17(25)26)7-11-8-19-9-20-11/h8-10,12-14H,4-7,18H2,1-3H3,(H,19,20)(H,21,24)(H,22,23)(H,25,26)
InChIKeyNLHSFJQUHGCWSD-UHFFFAOYSA-N
XLogP0.13
TPSA150.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 50.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 19996906
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 19997389
4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 19996904
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864226
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 19998488
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18306041
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18496478
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18494421
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18496468
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 18496467
2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18222141
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 19996991

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18222857) is 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is NLHSFJQUHGCWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O4S/c1-4-10(2)14(22-15(23)12(18)5-6-27-3)16(24)21-13(17(25)26)7-11-8-19-9-20-11/h8-10,12-14H,4-7,18H2,1-3H3,(H,19,20)(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 399.52 g/mol, XLogP of 0.13, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18222857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).