(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]pentanamide

C14H27N3O3S — CID 46882769

IUPAC(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CS)C(N)=O
InChIInChI=1S/C14H27N3O3S/c1-8(2)5-10(13(15)19)17-14(20)11(6-9(3)4)16-12(18)7-21/h8-11,21H,5-7H2,1-4H3,(H2,15,19)(H,16,18)(H,17,20)/t10-,11-/m0/s1
InChIKeyYZOIAFQLFZEBII-QWRGUYRKSA-N
MW317.46 g/mol
LogP0.46
Rot. Bonds9

About (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]pentanamide

(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]pentanamide (PubChem CID 46882769) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]pentanamide
PubChem CID46882769
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CS)C(N)=O
InChIInChI=1S/C14H27N3O3S/c1-8(2)5-10(13(15)19)17-14(20)11(6-9(3)4)16-12(18)7-21/h8-11,21H,5-7H2,1-4H3,(H2,15,19)(H,16,18)(H,17,20)/t10-,11-/m0/s1
InChIKeyYZOIAFQLFZEBII-QWRGUYRKSA-N
XLogP0.46
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-amino-3-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid
CID 46882770
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-methylpentanamide
CID 46882494
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 7282367
(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-methylpentanamide
CID 46882421
(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 71414764
(2R)-4-methyl-2-(methylamino)pentanamide
CID 89050865
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 13037660
[3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-(butanoylamino)-3-oxopropyl]carbamic acid
CID 138591553
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18486537
(2S)-2-[[(2S)-5-amino-2-(butanoylamino)pentanoyl]amino]-4-methylpentanamide
CID 138591148
[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(carboxyamino)-1-oxopropan-2-yl]carbamic acid
CID 138591825
2-amino-N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]-4-methylpentanamide
CID 71336548

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]pentanamide?
The IUPAC name of (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]pentanamide (CID 46882769) is (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]pentanamide.
What is the SMILES notation for (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]pentanamide?
The canonical SMILES for (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]pentanamide is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CS)C(N)=O.
What is the InChIKey of (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]pentanamide?
The InChIKey is YZOIAFQLFZEBII-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-8(2)5-10(13(15)19)17-14(20)11(6-9(3)4)16-12(18)7-21/h8-11,21H,5-7H2,1-4H3,(H2,15,19)(H,16,18)(H,17,20)/t10-,11-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]pentanamide?
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]pentanamide has a molecular weight of 317.46 g/mol, XLogP of 0.46, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]pentanamide is sourced from PubChem (CID 46882769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).