5-amino-N-[(2S)-1-amino-1-oxohexan-2-yl]-2-hexoxybenzamide

C19H31N3O3 — CID 89176474

IUPAC5-amino-N-[(2S)-1-amino-1-oxohexan-2-yl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(N)cc1C(=O)N[C@@H](CCCC)C(N)=O
InChIInChI=1S/C19H31N3O3/c1-3-5-7-8-12-25-17-11-10-14(20)13-15(17)19(24)22-16(18(21)23)9-6-4-2/h10-11,13,16H,3-9,12,20H2,1-2H3,(H2,21,23)(H,22,24)/t16-/m0/s1
InChIKeyPIKZSYPLCPMDEH-INIZCTEOSA-N
MW349.48 g/mol
LogP3.00
Rot. Bonds12

About 5-amino-N-[(2S)-1-amino-1-oxohexan-2-yl]-2-hexoxybenzamide

5-amino-N-[(2S)-1-amino-1-oxohexan-2-yl]-2-hexoxybenzamide (PubChem CID 89176474) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 5-amino-N-[(2S)-1-amino-1-oxohexan-2-yl]-2-hexoxybenzamide.

Molecular Properties

Compound Name5-amino-N-[(2S)-1-amino-1-oxohexan-2-yl]-2-hexoxybenzamide
PubChem CID89176474
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name5-amino-N-[(2S)-1-amino-1-oxohexan-2-yl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(N)cc1C(=O)N[C@@H](CCCC)C(N)=O
InChIInChI=1S/C19H31N3O3/c1-3-5-7-8-12-25-17-11-10-14(20)13-15(17)19(24)22-16(18(21)23)9-6-4-2/h10-11,13,16H,3-9,12,20H2,1-2H3,(H2,21,23)(H,22,24)/t16-/m0/s1
InChIKeyPIKZSYPLCPMDEH-INIZCTEOSA-N
XLogP3.00
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(5-amino-N-[(2S)-1-amino-1-oxohexan-2-yl]-2-hexoxybenzamide);5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-aminopentoxy)-N-[(2R)-1-[4-(5-aminopentoxy)-3-[[(2S)-1-(3-carbamoyl-4-hexoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamoyl]anilino]-4-methyl-1-oxopentan-2-yl]benzamide;5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-aminopentoxy)benzamide;5-[[(2R)-2-amino-4-methylpentanoyl]amino]-2-(5-aminopentoxy)-N-[(2S)-1-(3-carbamoyl-4-hexoxyanilino)-4-methyl-1-oxopentan-2-yl]benzamide;5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-propoxybenzamide;methane
CID 158543589
methyl 5-amino-2-heptoxybenzoate
CID 61306699
1-(5-amino-2-octoxyphenyl)ethanone
CID 26223
5-amino-N-[5-[(5-amino-2-butoxybenzoyl)amino]-2,4-dioctoxyphenyl]-2-butoxybenzamide
CID 102030458
5-amino-2-butoxybenzamide
CID 61305277
5-amino-2-butoxybenzoate
CID 23167453
4-amino-2-nonoxybenzoic acid
CID 106954713
5-amino-N-butyl-2-ethoxybenzamide
CID 28689998
2-amino-3-(5-amino-2-octoxyphenyl)propanoic acid
CID 21127243
2-[(5-chloro-2-heptoxybenzoyl)amino]propanoic acid
CID 69205141
3-iodo-4-octoxyaniline
CID 66093383
nonyl 5-amino-2-methoxybenzoate
CID 63450276

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(2S)-1-amino-1-oxohexan-2-yl]-2-hexoxybenzamide?
The IUPAC name of 5-amino-N-[(2S)-1-amino-1-oxohexan-2-yl]-2-hexoxybenzamide (CID 89176474) is 5-amino-N-[(2S)-1-amino-1-oxohexan-2-yl]-2-hexoxybenzamide.
What is the SMILES notation for 5-amino-N-[(2S)-1-amino-1-oxohexan-2-yl]-2-hexoxybenzamide?
The canonical SMILES for 5-amino-N-[(2S)-1-amino-1-oxohexan-2-yl]-2-hexoxybenzamide is CCCCCCOc1ccc(N)cc1C(=O)N[C@@H](CCCC)C(N)=O.
What is the InChIKey of 5-amino-N-[(2S)-1-amino-1-oxohexan-2-yl]-2-hexoxybenzamide?
The InChIKey is PIKZSYPLCPMDEH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-3-5-7-8-12-25-17-11-10-14(20)13-15(17)19(24)22-16(18(21)23)9-6-4-2/h10-11,13,16H,3-9,12,20H2,1-2H3,(H2,21,23)(H,22,24)/t16-/m0/s1.
What are the key properties of 5-amino-N-[(2S)-1-amino-1-oxohexan-2-yl]-2-hexoxybenzamide?
5-amino-N-[(2S)-1-amino-1-oxohexan-2-yl]-2-hexoxybenzamide has a molecular weight of 349.48 g/mol, XLogP of 3.00, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(2S)-1-amino-1-oxohexan-2-yl]-2-hexoxybenzamide is sourced from PubChem (CID 89176474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).