(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid

C18H34N4O5S — CID 175893638

IUPAC(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(C)=O)C(=O)O)C(C)C
InChIInChI=1S/C18H34N4O5S/c1-11(2)15(22-16(24)13(19)8-10-28-4)17(25)21-14(18(26)27)7-5-6-9-20-12(3)23/h11,13-15H,5-10,19H2,1-4H3,(H,20,23)(H,21,25)(H,22,24)(H,26,27)/t13-,14-,15-/m0/s1
InChIKeyXFGQQJSLMRDOSL-KKUMJFAQSA-N
MW418.56 g/mol
LogP0.08
Rot. Bonds14

About (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid

(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (PubChem CID 175893638) has the molecular formula C18H34N4O5S and a molecular weight of 418.56 g/mol. Its IUPAC name is (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
PubChem CID175893638
Molecular FormulaC18H34N4O5S
Molecular Weight418.56 g/mol
Exact Mass418.22
IUPAC Name(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(C)=O)C(=O)O)C(C)C
InChIInChI=1S/C18H34N4O5S/c1-11(2)15(22-16(24)13(19)8-10-28-4)17(25)21-14(18(26)27)7-5-6-9-20-12(3)23/h11,13-15H,5-10,19H2,1-4H3,(H,20,23)(H,21,25)(H,22,24)(H,26,27)/t13-,14-,15-/m0/s1
InChIKeyXFGQQJSLMRDOSL-KKUMJFAQSA-N
XLogP0.08
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 50.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]hexanoic acid
CID 18310631
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 18223046
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18223052
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]pentanedioic acid
CID 18310625
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methylbutanoic acid
CID 175691981
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18310630
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 134825793
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 22697774
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456561
4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18309914
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 19998703
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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (CID 175893638) is (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is CSCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(C)=O)C(=O)O)C(C)C.
What is the InChIKey of (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?
The InChIKey is XFGQQJSLMRDOSL-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H34N4O5S/c1-11(2)15(22-16(24)13(19)8-10-28-4)17(25)21-14(18(26)27)7-5-6-9-20-12(3)23/h11,13-15H,5-10,19H2,1-4H3,(H,20,23)(H,21,25)(H,22,24)(H,26,27)/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid has a molecular weight of 418.56 g/mol, XLogP of 0.08, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 175893638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).