(2S)-2-amino-N-[3-(methylamino)-3-oxopropyl]-4-phenylbutanamide

C14H21N3O2 — CID 104984281

IUPAC(2S)-2-amino-N-[3-(methylamino)-3-oxopropyl]-4-phenylbutanamide
SMILESCNC(=O)CCNC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C14H21N3O2/c1-16-13(18)9-10-17-14(19)12(15)8-7-11-5-3-2-4-6-11/h2-6,12H,7-10,15H2,1H3,(H,16,18)(H,17,19)/t12-/m0/s1
InChIKeyAIYBYYRRKKNHPG-LBPRGKRZSA-N
MW263.34 g/mol
LogP0.20
Rot. Bonds7

About (2S)-2-amino-N-[3-(methylamino)-3-oxopropyl]-4-phenylbutanamide

(2S)-2-amino-N-[3-(methylamino)-3-oxopropyl]-4-phenylbutanamide (PubChem CID 104984281) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(methylamino)-3-oxopropyl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(methylamino)-3-oxopropyl]-4-phenylbutanamide
PubChem CID104984281
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name(2S)-2-amino-N-[3-(methylamino)-3-oxopropyl]-4-phenylbutanamide
SMILESCNC(=O)CCNC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C14H21N3O2/c1-16-13(18)9-10-17-14(19)12(15)8-7-11-5-3-2-4-6-11/h2-6,12H,7-10,15H2,1H3,(H,16,18)(H,17,19)/t12-/m0/s1
InChIKeyAIYBYYRRKKNHPG-LBPRGKRZSA-N
XLogP0.20
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[3-(methylamino)-3-oxopropyl]-3-phenylpropanamide;hydrochloride
CID 119293831
2-amino-N-[2-(carbamoylamino)ethyl]-4-phenylbutanamide
CID 114929288
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
2-amino-4-phenyl-N-prop-2-ynylbutanamide
CID 114925050
2-[[(2S)-2-amino-4-phenylbutanoyl]amino]ethyl carbamate
CID 104984749
2-amino-N-but-2-ynyl-4-phenylbutanamide
CID 114929350
2-amino-N-[2-(diethylamino)ethyl]-4-phenylbutanamide
CID 114924642
2-amino-N-(2-amino-2-oxoethyl)-4-phenylbutanamide
CID 114924624
(2S)-2-amino-N-[4-(dimethylamino)butyl]-4-phenylbutanamide
CID 104984289
(2S)-2-amino-N-(5-hydroxy-4-methylpentyl)-4-phenylbutanamide
CID 106161296
2-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-phenylbutanamide
CID 114928129
2-amino-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-phenylbutanamide
CID 114925251

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(methylamino)-3-oxopropyl]-4-phenylbutanamide?
The IUPAC name of (2S)-2-amino-N-[3-(methylamino)-3-oxopropyl]-4-phenylbutanamide (CID 104984281) is (2S)-2-amino-N-[3-(methylamino)-3-oxopropyl]-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-(methylamino)-3-oxopropyl]-4-phenylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[3-(methylamino)-3-oxopropyl]-4-phenylbutanamide is CNC(=O)CCNC(=O)[C@@H](N)CCc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[3-(methylamino)-3-oxopropyl]-4-phenylbutanamide?
The InChIKey is AIYBYYRRKKNHPG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-16-13(18)9-10-17-14(19)12(15)8-7-11-5-3-2-4-6-11/h2-6,12H,7-10,15H2,1H3,(H,16,18)(H,17,19)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-(methylamino)-3-oxopropyl]-4-phenylbutanamide?
(2S)-2-amino-N-[3-(methylamino)-3-oxopropyl]-4-phenylbutanamide has a molecular weight of 263.34 g/mol, XLogP of 0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(methylamino)-3-oxopropyl]-4-phenylbutanamide is sourced from PubChem (CID 104984281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).