(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide

C15H23N3O2 — CID 156899646

IUPAC(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCN
InChIInChI=1S/C15H23N3O2/c1-12(19)18-14(11-13-7-3-2-4-8-13)15(20)17-10-6-5-9-16/h2-4,7-8,14H,5-6,9-11,16H2,1H3,(H,17,20)(H,18,19)/t14-/m0/s1
InChIKeyBTRTZRTUMHCMKK-AWEZNQCLSA-N
MW277.37 g/mol
LogP0.59
Rot. Bonds8

About (2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide

(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide (PubChem CID 156899646) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is (2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
PubChem CID156899646
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCN
InChIInChI=1S/C15H23N3O2/c1-12(19)18-14(11-13-7-3-2-4-8-13)15(20)17-10-6-5-9-16/h2-4,7-8,14H,5-6,9-11,16H2,1H3,(H,17,20)(H,18,19)/t14-/m0/s1
InChIKeyBTRTZRTUMHCMKK-AWEZNQCLSA-N
XLogP0.59
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
2-acetamido-N-(2-fluoroethyl)-3-phenylpropanamide
CID 75581237
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
(2S)-2-amino-N-(8-aminooctyl)-3-phenylpropanamide
CID 134824441
(2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid
CID 22876897
N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 2802422
(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide
CID 10145999
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid
CID 11123224
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide;bis(2,2,2-trifluoroacetic acid)
CID 10145998

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide (CID 156899646) is (2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCN.
What is the InChIKey of (2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide?
The InChIKey is BTRTZRTUMHCMKK-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-12(19)18-14(11-13-7-3-2-4-8-13)15(20)17-10-6-5-9-16/h2-4,7-8,14H,5-6,9-11,16H2,1H3,(H,17,20)(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide?
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide has a molecular weight of 277.37 g/mol, XLogP of 0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide is sourced from PubChem (CID 156899646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).