[1-(N-acetamidoanilino)-6-amino-1-oxohexan-2-yl]carbamic acid

C15H22N4O4 — CID 91314159

IUPAC[1-(N-acetamidoanilino)-6-amino-1-oxohexan-2-yl]carbamic acid
SMILESCC(=O)NN(C(=O)C(CCCCN)NC(=O)O)c1ccccc1
InChIInChI=1S/C15H22N4O4/c1-11(20)18-19(12-7-3-2-4-8-12)14(21)13(17-15(22)23)9-5-6-10-16/h2-4,7-8,13,17H,5-6,9-10,16H2,1H3,(H,18,20)(H,22,23)
InChIKeyVSUCEWPZSCUKHS-UHFFFAOYSA-N
MW322.37 g/mol
LogP0.84
Rot. Bonds7

About [1-(N-acetamidoanilino)-6-amino-1-oxohexan-2-yl]carbamic acid

[1-(N-acetamidoanilino)-6-amino-1-oxohexan-2-yl]carbamic acid (PubChem CID 91314159) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is [1-(N-acetamidoanilino)-6-amino-1-oxohexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(N-acetamidoanilino)-6-amino-1-oxohexan-2-yl]carbamic acid
PubChem CID91314159
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name[1-(N-acetamidoanilino)-6-amino-1-oxohexan-2-yl]carbamic acid
SMILESCC(=O)NN(C(=O)C(CCCCN)NC(=O)O)c1ccccc1
InChIInChI=1S/C15H22N4O4/c1-11(20)18-19(12-7-3-2-4-8-12)14(21)13(17-15(22)23)9-5-6-10-16/h2-4,7-8,13,17H,5-6,9-10,16H2,1H3,(H,18,20)(H,22,23)
InChIKeyVSUCEWPZSCUKHS-UHFFFAOYSA-N
XLogP0.84
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-6-amino-1-(2-methylanilino)-1-oxohexan-2-yl]carbamic acid
CID 91260086
benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595
(5-amino-1-phenylpentyl)carbamic acid
CID 121416369
(2S)-6-amino-2-(phenoxyamino)hexanoic acid
CID 20593385
(2S)-2-[[(2S)-2-(N-acetylanilino)propanoyl]amino]-6-aminohexanoic acid;acetyl chloride
CID 53471676
[(2S)-6-amino-1-[(2S)-6-amino-2-(carboxyamino)hexanoyl]oxy-1-oxohexan-2-yl]carbamic acid
CID 57143995
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
[(2S)-6-amino-1-aminooxy-1-oxohexan-2-yl]carbamic acid
CID 174400939
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
1-acetamido-1-phenylguanidine
CID 54163778
acetyl chloride;6-amino-2-(benzylamino)hexanoic acid
CID 174530282
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264

Frequently Asked Questions

What is the IUPAC name of [1-(N-acetamidoanilino)-6-amino-1-oxohexan-2-yl]carbamic acid?
The IUPAC name of [1-(N-acetamidoanilino)-6-amino-1-oxohexan-2-yl]carbamic acid (CID 91314159) is [1-(N-acetamidoanilino)-6-amino-1-oxohexan-2-yl]carbamic acid.
What is the SMILES notation for [1-(N-acetamidoanilino)-6-amino-1-oxohexan-2-yl]carbamic acid?
The canonical SMILES for [1-(N-acetamidoanilino)-6-amino-1-oxohexan-2-yl]carbamic acid is CC(=O)NN(C(=O)C(CCCCN)NC(=O)O)c1ccccc1.
What is the InChIKey of [1-(N-acetamidoanilino)-6-amino-1-oxohexan-2-yl]carbamic acid?
The InChIKey is VSUCEWPZSCUKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-11(20)18-19(12-7-3-2-4-8-12)14(21)13(17-15(22)23)9-5-6-10-16/h2-4,7-8,13,17H,5-6,9-10,16H2,1H3,(H,18,20)(H,22,23).
What are the key properties of [1-(N-acetamidoanilino)-6-amino-1-oxohexan-2-yl]carbamic acid?
[1-(N-acetamidoanilino)-6-amino-1-oxohexan-2-yl]carbamic acid has a molecular weight of 322.37 g/mol, XLogP of 0.84, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-acetamidoanilino)-6-amino-1-oxohexan-2-yl]carbamic acid is sourced from PubChem (CID 91314159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).