(2S)-N-[(3S)-6-(carbamoylamino)-1-methylsulfanyl-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide

C14H28N4O3S — CID 166767033

IUPAC(2S)-N-[(3S)-6-(carbamoylamino)-1-methylsulfanyl-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide
SMILESCN[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)CSC)C(C)C
InChIInChI=1S/C14H28N4O3S/c1-9(2)12(16-3)13(20)18-10(11(19)8-22-4)6-5-7-17-14(15)21/h9-10,12,16H,5-8H2,1-4H3,(H,18,20)(H3,15,17,21)/t10-,12-/m0/s1
InChIKeyDSMBIYCKCULPRB-JQWIXIFHSA-N
MW332.47 g/mol
LogP0.10
Rot. Bonds11

About (2S)-N-[(3S)-6-(carbamoylamino)-1-methylsulfanyl-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide

(2S)-N-[(3S)-6-(carbamoylamino)-1-methylsulfanyl-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 166767033) has the molecular formula C14H28N4O3S and a molecular weight of 332.47 g/mol. Its IUPAC name is (2S)-N-[(3S)-6-(carbamoylamino)-1-methylsulfanyl-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-6-(carbamoylamino)-1-methylsulfanyl-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide
PubChem CID166767033
Molecular FormulaC14H28N4O3S
Molecular Weight332.47 g/mol
Exact Mass332.19
IUPAC Name(2S)-N-[(3S)-6-(carbamoylamino)-1-methylsulfanyl-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide
SMILESCN[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)CSC)C(C)C
InChIInChI=1S/C14H28N4O3S/c1-9(2)12(16-3)13(20)18-10(11(19)8-22-4)6-5-7-17-14(15)21/h9-10,12,16H,5-8H2,1-4H3,(H,18,20)(H3,15,17,21)/t10-,12-/m0/s1
InChIKeyDSMBIYCKCULPRB-JQWIXIFHSA-N
XLogP0.10
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide
CID 126714803
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane
CID 178057919
5-(carbamoylamino)-2-[[3-methyl-2-(methylsulfanylamino)butanoyl]amino]-N-propan-2-ylpentanamide
CID 146434367
(2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 126596000
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide;ethane
CID 178154485
2-[[5-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]ethyl 2,2-dimethylpropanoate;2-methylpropane
CID 142543353
N-[1-(carbamoylamino)-5-oxooctan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 178033897
(2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 170206345
(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 154980071
(2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide
CID 155400419
N-[6-[(1-amino-2-oxoethenyl)amino]-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide;ethane
CID 176533097
(2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 149486153

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-6-(carbamoylamino)-1-methylsulfanyl-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide?
The IUPAC name of (2S)-N-[(3S)-6-(carbamoylamino)-1-methylsulfanyl-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide (CID 166767033) is (2S)-N-[(3S)-6-(carbamoylamino)-1-methylsulfanyl-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide.
What is the SMILES notation for (2S)-N-[(3S)-6-(carbamoylamino)-1-methylsulfanyl-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide?
The canonical SMILES for (2S)-N-[(3S)-6-(carbamoylamino)-1-methylsulfanyl-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide is CN[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)CSC)C(C)C.
What is the InChIKey of (2S)-N-[(3S)-6-(carbamoylamino)-1-methylsulfanyl-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide?
The InChIKey is DSMBIYCKCULPRB-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H28N4O3S/c1-9(2)12(16-3)13(20)18-10(11(19)8-22-4)6-5-7-17-14(15)21/h9-10,12,16H,5-8H2,1-4H3,(H,18,20)(H3,15,17,21)/t10-,12-/m0/s1.
What are the key properties of (2S)-N-[(3S)-6-(carbamoylamino)-1-methylsulfanyl-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide?
(2S)-N-[(3S)-6-(carbamoylamino)-1-methylsulfanyl-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 332.47 g/mol, XLogP of 0.10, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-6-(carbamoylamino)-1-methylsulfanyl-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 166767033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).