(2S)-2-[[2-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid

C16H27N3O5S — CID 120694464

IUPAC(2S)-2-[[2-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCCCC(=O)N1CSCC1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C16H27N3O5S/c1-4-5-14(21)19-9-25-8-12(19)15(22)17-7-13(20)18-11(16(23)24)6-10(2)3/h10-12H,4-9H2,1-3H3,(H,17,22)(H,18,20)(H,23,24)/t11-,12?/m0/s1
InChIKeyYBASMIQYMGSMLJ-PXYINDEMSA-N
MW373.48 g/mol
LogP0.42
Rot. Bonds9

About (2S)-2-[[2-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120694464) has the molecular formula C16H27N3O5S and a molecular weight of 373.48 g/mol. Its IUPAC name is (2S)-2-[[2-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120694464
Molecular FormulaC16H27N3O5S
Molecular Weight373.48 g/mol
Exact Mass373.17
IUPAC Name(2S)-2-[[2-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCCCC(=O)N1CSCC1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C16H27N3O5S/c1-4-5-14(21)19-9-25-8-12(19)15(22)17-7-13(20)18-11(16(23)24)6-10(2)3/h10-12H,4-9H2,1-3H3,(H,17,22)(H,18,20)(H,23,24)/t11-,12?/m0/s1
InChIKeyYBASMIQYMGSMLJ-PXYINDEMSA-N
XLogP0.42
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid
CID 175709456
(2S)-4-methyl-2-[[2-(propylamino)acetyl]amino]pentanoic acid
CID 78976964
N-(cyclopropylmethyl)-3-(3-methylbutanoyl)-1,3-thiazolidine-4-carboxamide
CID 60608947
(2R)-2-[[2-[[(2S)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 175953919
5-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]-2-methylbenzoic acid
CID 119255305
(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 145456149
(2S)-4-methyl-2-[[2-(3-methylhexanoylamino)acetyl]amino]pentanoic acid
CID 120694809
N-(2-amino-2-phenylethyl)-3-pentanoyl-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119529034
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 6992871
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid (CID 120694464) is (2S)-2-[[2-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid is CCCC(=O)N1CSCC1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is YBASMIQYMGSMLJ-PXYINDEMSA-N. The full InChI is InChI=1S/C16H27N3O5S/c1-4-5-14(21)19-9-25-8-12(19)15(22)17-7-13(20)18-11(16(23)24)6-10(2)3/h10-12H,4-9H2,1-3H3,(H,17,22)(H,18,20)(H,23,24)/t11-,12?/m0/s1.
What are the key properties of (2S)-2-[[2-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 373.48 g/mol, XLogP of 0.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120694464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).