(3S)-1-(3-acetyl-4-methoxyphenyl)-3,7-diaminoheptan-2-one

C16H24N2O3 — CID 162056372

IUPAC(3S)-1-(3-acetyl-4-methoxyphenyl)-3,7-diaminoheptan-2-one
SMILESCOc1ccc(CC(=O)[C@@H](N)CCCCN)cc1C(C)=O
InChIInChI=1S/C16H24N2O3/c1-11(19)13-9-12(6-7-16(13)21-2)10-15(20)14(18)5-3-4-8-17/h6-7,9,14H,3-5,8,10,17-18H2,1-2H3/t14-/m0/s1
InChIKeyZPZXLVGABIVURK-AWEZNQCLSA-N
MW292.38 g/mol
LogP1.47
Rot. Bonds9

About (3S)-1-(3-acetyl-4-methoxyphenyl)-3,7-diaminoheptan-2-one

(3S)-1-(3-acetyl-4-methoxyphenyl)-3,7-diaminoheptan-2-one (PubChem CID 162056372) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (3S)-1-(3-acetyl-4-methoxyphenyl)-3,7-diaminoheptan-2-one.

Molecular Properties

Compound Name(3S)-1-(3-acetyl-4-methoxyphenyl)-3,7-diaminoheptan-2-one
PubChem CID162056372
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(3S)-1-(3-acetyl-4-methoxyphenyl)-3,7-diaminoheptan-2-one
SMILESCOc1ccc(CC(=O)[C@@H](N)CCCCN)cc1C(C)=O
InChIInChI=1S/C16H24N2O3/c1-11(19)13-9-12(6-7-16(13)21-2)10-15(20)14(18)5-3-4-8-17/h6-7,9,14H,3-5,8,10,17-18H2,1-2H3/t14-/m0/s1
InChIKeyZPZXLVGABIVURK-AWEZNQCLSA-N
XLogP1.47
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1-[3-[[(3S)-1-[3-[[(3S)-1-(3-acetyl-4-methoxyphenyl)-7-amino-2-oxoheptan-3-yl]carbamoyl]-4-methoxyphenyl]-7-amino-2-oxoheptan-3-yl]carbamoyl]-4-methoxyphenyl]-7-amino-2-oxoheptan-3-yl]-5-[(3S)-3,7-diamino-2-oxoheptyl]-2-methoxybenzamide
CID 149493261
5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-3,7-diamino-5,5,6,6-tetradeuterio-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide
CID 58359510
5-[(3S)-3-[[5-[(3S)-3-[[5-[(3S)-3-[[5-[(3S)-3-acetamido-7-amino-2-oxoheptyl]-2-methoxybenzoyl]amino]-7-amino-2-oxoheptyl]-2-methoxybenzoyl]amino]-7-amino-2-oxoheptyl]-2-methoxybenzoyl]amino]-7-amino-2-oxoheptyl]-2-methoxybenzamide
CID 58359714
N-[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]-2-methoxy-5-(2-oxopropyl)benzamide
CID 58239487
5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-1-[3-(5-aminopentylcarbamoyl)-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide
CID 58359660
benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[5-[(3S)-3-amino-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]-2-methoxybenzoyl]amino]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[5-[(3S)-3-[[5-[(3S)-3-[[5-[(3S)-3-amino-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]-2-methoxybenzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]-2-methoxybenzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]-2-methoxybenzoyl]amino]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate;tris(benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate)
CID 161017693
3-amino-1-(3-bromo-4-methoxyphenyl)-4-phenylbutan-2-one
CID 116552604
3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one
CID 116553429
3-amino-1-(2-methoxy-5-methylphenyl)heptan-2-one
CID 116556836
5-[(3R)-6-(1-aminoethylideneamino)-3-methyl-2-oxohexyl]-2-methoxybenzoic acid
CID 58359558
3-amino-1-(3-fluoro-4-methoxyphenyl)hex-5-yn-2-one
CID 116606481
1-[2-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone
CID 22961575

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-acetyl-4-methoxyphenyl)-3,7-diaminoheptan-2-one?
The IUPAC name of (3S)-1-(3-acetyl-4-methoxyphenyl)-3,7-diaminoheptan-2-one (CID 162056372) is (3S)-1-(3-acetyl-4-methoxyphenyl)-3,7-diaminoheptan-2-one.
What is the SMILES notation for (3S)-1-(3-acetyl-4-methoxyphenyl)-3,7-diaminoheptan-2-one?
The canonical SMILES for (3S)-1-(3-acetyl-4-methoxyphenyl)-3,7-diaminoheptan-2-one is COc1ccc(CC(=O)[C@@H](N)CCCCN)cc1C(C)=O.
What is the InChIKey of (3S)-1-(3-acetyl-4-methoxyphenyl)-3,7-diaminoheptan-2-one?
The InChIKey is ZPZXLVGABIVURK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(19)13-9-12(6-7-16(13)21-2)10-15(20)14(18)5-3-4-8-17/h6-7,9,14H,3-5,8,10,17-18H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-1-(3-acetyl-4-methoxyphenyl)-3,7-diaminoheptan-2-one?
(3S)-1-(3-acetyl-4-methoxyphenyl)-3,7-diaminoheptan-2-one has a molecular weight of 292.38 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-acetyl-4-methoxyphenyl)-3,7-diaminoheptan-2-one is sourced from PubChem (CID 162056372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).