(2S)-2,6-diamino-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide

C12H25N3O2 — CID 87068756

IUPAC(2S)-2,6-diamino-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide
SMILESCC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C
InChIInChI=1S/C12H25N3O2/c1-8(2)11(9(3)16)15-12(17)10(14)6-4-5-7-13/h8,10-11H,4-7,13-14H2,1-3H3,(H,15,17)/t10-,11-/m0/s1
InChIKeySACOYQFDCVDZMX-QWRGUYRKSA-N
MW243.35 g/mol
LogP0.17
Rot. Bonds8

About (2S)-2,6-diamino-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide

(2S)-2,6-diamino-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide (PubChem CID 87068756) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide
PubChem CID87068756
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name(2S)-2,6-diamino-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide
SMILESCC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C
InChIInChI=1S/C12H25N3O2/c1-8(2)11(9(3)16)15-12(17)10(14)6-4-5-7-13/h8,10-11H,4-7,13-14H2,1-3H3,(H,15,17)/t10-,11-/m0/s1
InChIKeySACOYQFDCVDZMX-QWRGUYRKSA-N
XLogP0.17
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid
CID 54521285
(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid
CID 86308211
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid;dihydrochloride
CID 140776126
(2R)-2,6-diamino-N-[(3R)-7-amino-2-oxoheptan-3-yl]hexanamide
CID 178156190
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 57329387
(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 100934427
(2S)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 71471771
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18310031
(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid
CID 54238921
(2S)-2-(2,6-diaminohexanoylamino)propanoic acid
CID 130447045
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 175735226
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18306875

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide (CID 87068756) is (2S)-2,6-diamino-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide is CC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C.
What is the InChIKey of (2S)-2,6-diamino-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide?
The InChIKey is SACOYQFDCVDZMX-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-8(2)11(9(3)16)15-12(17)10(14)6-4-5-7-13/h8,10-11H,4-7,13-14H2,1-3H3,(H,15,17)/t10-,11-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide?
(2S)-2,6-diamino-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide has a molecular weight of 243.35 g/mol, XLogP of 0.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide is sourced from PubChem (CID 87068756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).