2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide

C14H26N2O3S — CID 123955651

IUPAC2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide
SMILESCCC(=O)C(CC(C)C)NC(=O)C(CCSC)NC=O
InChIInChI=1S/C14H26N2O3S/c1-5-13(18)12(8-10(2)3)16-14(19)11(15-9-17)6-7-20-4/h9-12H,5-8H2,1-4H3,(H,15,17)(H,16,19)
InChIKeyMINSLMCYCMYLSW-UHFFFAOYSA-N
MW302.44 g/mol
LogP1.36
Rot. Bonds11

About 2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide

2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide (PubChem CID 123955651) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide
PubChem CID123955651
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide
SMILESCCC(=O)C(CC(C)C)NC(=O)C(CCSC)NC=O
InChIInChI=1S/C14H26N2O3S/c1-5-13(18)12(8-10(2)3)16-14(19)11(15-9-17)6-7-20-4/h9-12H,5-8H2,1-4H3,(H,15,17)(H,16,19)
InChIKeyMINSLMCYCMYLSW-UHFFFAOYSA-N
XLogP1.36
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 71442645
(2S)-N-[(3S)-1-(2,5-dioxopyrrolidin-1-yl)-5-methyl-2-oxohexan-3-yl]-2-formamido-4-methylsulfanylbutanamide
CID 122432958
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 90473799
(2R)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 129449960
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175779547
2-[[2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 87757727
(2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 6571932
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 125033082
(2R)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-iodophenyl)propanoic acid
CID 124930786
(4-formylphenyl) (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen
CID 158133220
(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methyl-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pentanamide
CID 144951043
[4-(hydroxymethyl)phenyl] (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen
CID 159623920

Frequently Asked Questions

What is the IUPAC name of 2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide?
The IUPAC name of 2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide (CID 123955651) is 2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for 2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide is CCC(=O)C(CC(C)C)NC(=O)C(CCSC)NC=O.
What is the InChIKey of 2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide?
The InChIKey is MINSLMCYCMYLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-5-13(18)12(8-10(2)3)16-14(19)11(15-9-17)6-7-20-4/h9-12H,5-8H2,1-4H3,(H,15,17)(H,16,19).
What are the key properties of 2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide?
2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide has a molecular weight of 302.44 g/mol, XLogP of 1.36, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 123955651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).