(2S)-5-[2-(acetyloxymethyl)anilino]-2-amino-5-oxopentanoic acid

C14H18N2O5 — CID 155427318

IUPAC(2S)-5-[2-(acetyloxymethyl)anilino]-2-amino-5-oxopentanoic acid
SMILESCC(=O)OCc1ccccc1NC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-9(17)21-8-10-4-2-3-5-12(10)16-13(18)7-6-11(15)14(19)20/h2-5,11H,6-8,15H2,1H3,(H,16,18)(H,19,20)/t11-/m0/s1
InChIKeyUEAVECXATKTEQG-NSHDSACASA-N
MW294.31 g/mol
LogP0.88
Rot. Bonds7

About (2S)-5-[2-(acetyloxymethyl)anilino]-2-amino-5-oxopentanoic acid

(2S)-5-[2-(acetyloxymethyl)anilino]-2-amino-5-oxopentanoic acid (PubChem CID 155427318) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2S)-5-[2-(acetyloxymethyl)anilino]-2-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[2-(acetyloxymethyl)anilino]-2-amino-5-oxopentanoic acid
PubChem CID155427318
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2S)-5-[2-(acetyloxymethyl)anilino]-2-amino-5-oxopentanoic acid
SMILESCC(=O)OCc1ccccc1NC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-9(17)21-8-10-4-2-3-5-12(10)16-13(18)7-6-11(15)14(19)20/h2-5,11H,6-8,15H2,1H3,(H,16,18)(H,19,20)/t11-/m0/s1
InChIKeyUEAVECXATKTEQG-NSHDSACASA-N
XLogP0.88
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-5-[2-(fluoromethyl)anilino]-5-oxopentanoic acid
CID 139477651
[2-(benzylamino)phenyl]methyl acetate
CID 174839989
4-amino-N-(2-propylphenyl)pentanamide;hydrochloride
CID 120559764
5-amino-N-[2-[(dimethylamino)methyl]phenyl]hexanamide
CID 82848561
[2-(butylcarbamoylamino)phenyl]methyl acetate
CID 174857263
4-amino-N-[2-(methoxymethyl)phenyl]butanamide
CID 43701002
[1-carboxy-4-[2-(fluoromethyl)anilino]-4-oxobutyl]azanium
CID 155655107
N-[2-[(dimethylamino)methyl]phenyl]-4-hydroxypentanamide
CID 79204978
[2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate
CID 142784837
(2S)-2-amino-3-[2-(carbamoylamino)phenyl]propanoic acid
CID 141451014
(2R)-2-amino-N-[2-(methoxymethyl)phenyl]propanamide;hydrochloride
CID 119288747
2-(4-aminopentanoylamino)benzamide;hydrochloride
CID 120558709

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-(acetyloxymethyl)anilino]-2-amino-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[2-(acetyloxymethyl)anilino]-2-amino-5-oxopentanoic acid (CID 155427318) is (2S)-5-[2-(acetyloxymethyl)anilino]-2-amino-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[2-(acetyloxymethyl)anilino]-2-amino-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[2-(acetyloxymethyl)anilino]-2-amino-5-oxopentanoic acid is CC(=O)OCc1ccccc1NC(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-5-[2-(acetyloxymethyl)anilino]-2-amino-5-oxopentanoic acid?
The InChIKey is UEAVECXATKTEQG-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(17)21-8-10-4-2-3-5-12(10)16-13(18)7-6-11(15)14(19)20/h2-5,11H,6-8,15H2,1H3,(H,16,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-5-[2-(acetyloxymethyl)anilino]-2-amino-5-oxopentanoic acid?
(2S)-5-[2-(acetyloxymethyl)anilino]-2-amino-5-oxopentanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[2-(acetyloxymethyl)anilino]-2-amino-5-oxopentanoic acid is sourced from PubChem (CID 155427318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).