(2S,3R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide

C14H27N3O3S — CID 46882645

IUPAC(2S,3R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide
SMILESCC[C@@H](C)[C@H](NC(=O)CS)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C14H27N3O3S/c1-5-9(4)12(17-11(18)7-21)14(20)16-10(13(15)19)6-8(2)3/h8-10,12,21H,5-7H2,1-4H3,(H2,15,19)(H,16,20)(H,17,18)/t9-,10+,12+/m1/s1
InChIKeySTOSWQQWXAYMDC-SCVCMEIPSA-N
MW317.46 g/mol
LogP0.46
Rot. Bonds9

About (2S,3R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide

(2S,3R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide (PubChem CID 46882645) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is (2S,3R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide.

Molecular Properties

Compound Name(2S,3R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide
PubChem CID46882645
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name(2S,3R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide
SMILESCC[C@@H](C)[C@H](NC(=O)CS)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C14H27N3O3S/c1-5-9(4)12(17-11(18)7-21)14(20)16-10(13(15)19)6-8(2)3/h8-10,12,21H,5-7H2,1-4H3,(H2,15,19)(H,16,20)(H,17,18)/t9-,10+,12+/m1/s1
InChIKeySTOSWQQWXAYMDC-SCVCMEIPSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide?
The IUPAC name of (2S,3R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide (CID 46882645) is (2S,3R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide.
What is the SMILES notation for (2S,3R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide?
The canonical SMILES for (2S,3R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide is CC[C@@H](C)[C@H](NC(=O)CS)C(=O)N[C@@H](CC(C)C)C(N)=O.
What is the InChIKey of (2S,3R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide?
The InChIKey is STOSWQQWXAYMDC-SCVCMEIPSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-5-9(4)12(17-11(18)7-21)14(20)16-10(13(15)19)6-8(2)3/h8-10,12,21H,5-7H2,1-4H3,(H2,15,19)(H,16,20)(H,17,18)/t9-,10+,12+/m1/s1.
What are the key properties of (2S,3R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide?
(2S,3R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)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,3R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2-sulfanylacetyl)amino]pentanamide is sourced from PubChem (CID 46882645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).