[4-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]phenyl]methyl acetate

C16H25N3O3 — CID 170376321

IUPAC[4-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(NN[C@@H](CCCCN)C(C)=O)cc1
InChIInChI=1S/C16H25N3O3/c1-12(20)16(5-3-4-10-17)19-18-15-8-6-14(7-9-15)11-22-13(2)21/h6-9,16,18-19H,3-5,10-11,17H2,1-2H3/t16-/m0/s1
InChIKeyYLDUYTKEUSVQEF-INIZCTEOSA-N
MW307.39 g/mol
LogP1.75
Rot. Bonds10

About [4-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]phenyl]methyl acetate

[4-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]phenyl]methyl acetate (PubChem CID 170376321) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is [4-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]phenyl]methyl acetate
PubChem CID170376321
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name[4-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(NN[C@@H](CCCCN)C(C)=O)cc1
InChIInChI=1S/C16H25N3O3/c1-12(20)16(5-3-4-10-17)19-18-15-8-6-14(7-9-15)11-22-13(2)21/h6-9,16,18-19H,3-5,10-11,17H2,1-2H3/t16-/m0/s1
InChIKeyYLDUYTKEUSVQEF-INIZCTEOSA-N
XLogP1.75
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595
[4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane
CID 178057643
2-acetamido-6-amino-N-[4-(methoxymethyl)phenyl]hexanamide
CID 146383034
(4-hydrazinylphenyl)methyl acetate
CID 123892480
[4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126540205
[4-[[(2R,5S)-2-(4-aminobutyl)-4-oxo-6-phenyl-5-(propan-2-ylamino)hexanoyl]amino]phenyl]methyl acetate
CID 148651782
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
(2R)-2,6-diamino-N-[(3R)-7-amino-2-oxoheptan-3-yl]hexanamide
CID 178156190
[4-[4-(methylamino)phenyl]phenyl]methyl acetate
CID 160628710
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride
CID 18636016
(2S)-6-amino-2-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(methylaminooxymethyl)phenyl]hexanamide
CID 144894754
CID 171042672
CID 171042672

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]phenyl]methyl acetate?
The IUPAC name of [4-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]phenyl]methyl acetate (CID 170376321) is [4-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]phenyl]methyl acetate.
What is the SMILES notation for [4-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]phenyl]methyl acetate?
The canonical SMILES for [4-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]phenyl]methyl acetate is CC(=O)OCc1ccc(NN[C@@H](CCCCN)C(C)=O)cc1.
What is the InChIKey of [4-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]phenyl]methyl acetate?
The InChIKey is YLDUYTKEUSVQEF-INIZCTEOSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-12(20)16(5-3-4-10-17)19-18-15-8-6-14(7-9-15)11-22-13(2)21/h6-9,16,18-19H,3-5,10-11,17H2,1-2H3/t16-/m0/s1.
What are the key properties of [4-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]phenyl]methyl acetate?
[4-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]phenyl]methyl acetate has a molecular weight of 307.39 g/mol, XLogP of 1.75, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]phenyl]methyl acetate is sourced from PubChem (CID 170376321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).