(2S)-2-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C15H27N3O6S — CID 56967921

IUPAC(2S)-2-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(C)C)C(=O)O
InChIInChI=1S/C15H27N3O6S/c1-8(2)12(18-11(19)5-4-9(16)14(21)22)13(20)17-10(15(23)24)6-7-25-3/h8-10,12H,4-7,16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)(H,23,24)/t9-,10-,12-/m0/s1
InChIKeyWZRUJULSULYGMI-NHCYSSNCSA-N
MW377.46 g/mol
LogP-0.36
Rot. Bonds12

About (2S)-2-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 56967921) has the molecular formula C15H27N3O6S and a molecular weight of 377.46 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID56967921
Molecular FormulaC15H27N3O6S
Molecular Weight377.46 g/mol
Exact Mass377.16
IUPAC Name(2S)-2-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(C)C)C(=O)O
InChIInChI=1S/C15H27N3O6S/c1-8(2)12(18-11(19)5-4-9(16)14(21)22)13(20)17-10(15(23)24)6-7-25-3/h8-10,12H,4-7,16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)(H,23,24)/t9-,10-,12-/m0/s1
InChIKeyWZRUJULSULYGMI-NHCYSSNCSA-N
XLogP-0.36
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906157
(2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 61153726
4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697775
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 175735527
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456561
(2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 88820578
4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18484426
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 22697774
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18743492
3-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18492305
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18748284
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18305463

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 56967921) is (2S)-2-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CSCC[C@H](NC(=O)[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is WZRUJULSULYGMI-NHCYSSNCSA-N. The full InChI is InChI=1S/C15H27N3O6S/c1-8(2)12(18-11(19)5-4-9(16)14(21)22)13(20)17-10(15(23)24)6-7-25-3/h8-10,12H,4-7,16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)(H,23,24)/t9-,10-,12-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 377.46 g/mol, XLogP of -0.36, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 56967921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).