2-amino-N-[2-(benzylamino)-2-oxoethyl]butanediamide

C13H18N4O3 — CID 60971806

IUPAC2-amino-N-[2-(benzylamino)-2-oxoethyl]butanediamide
SMILESNC(=O)CC(N)C(=O)NCC(=O)NCc1ccccc1
InChIInChI=1S/C13H18N4O3/c14-10(6-11(15)18)13(20)17-8-12(19)16-7-9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H2,15,18)(H,16,19)(H,17,20)
InChIKeyFTQXXEVWZVFSDV-UHFFFAOYSA-N
MW278.31 g/mol
LogP-1.38
Rot. Bonds7

About 2-amino-N-[2-(benzylamino)-2-oxoethyl]butanediamide

2-amino-N-[2-(benzylamino)-2-oxoethyl]butanediamide (PubChem CID 60971806) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-amino-N-[2-(benzylamino)-2-oxoethyl]butanediamide.

Molecular Properties

Compound Name2-amino-N-[2-(benzylamino)-2-oxoethyl]butanediamide
PubChem CID60971806
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-amino-N-[2-(benzylamino)-2-oxoethyl]butanediamide
SMILESNC(=O)CC(N)C(=O)NCC(=O)NCc1ccccc1
InChIInChI=1S/C13H18N4O3/c14-10(6-11(15)18)13(20)17-8-12(19)16-7-9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H2,15,18)(H,16,19)(H,17,20)
InChIKeyFTQXXEVWZVFSDV-UHFFFAOYSA-N
XLogP-1.38
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(carbamothioylamino)acetamide
CID 86103801
(2S)-2-amino-N-[(2-hydroxyphenyl)methyl]butanediamide
CID 96913231
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 22655150
3-amino-4-[[2-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249351
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 22657420
N-benzyl-2-hydrazinylacetamide
CID 15514349
2-amino-N-(2-amino-2-oxoethyl)-4-phenylbutanamide
CID 114924624
2-amino-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 107861017
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22655029
N'-benzylbutanediamide
CID 4682951
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22659410
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22654626

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(benzylamino)-2-oxoethyl]butanediamide?
The IUPAC name of 2-amino-N-[2-(benzylamino)-2-oxoethyl]butanediamide (CID 60971806) is 2-amino-N-[2-(benzylamino)-2-oxoethyl]butanediamide.
What is the SMILES notation for 2-amino-N-[2-(benzylamino)-2-oxoethyl]butanediamide?
The canonical SMILES for 2-amino-N-[2-(benzylamino)-2-oxoethyl]butanediamide is NC(=O)CC(N)C(=O)NCC(=O)NCc1ccccc1.
What is the InChIKey of 2-amino-N-[2-(benzylamino)-2-oxoethyl]butanediamide?
The InChIKey is FTQXXEVWZVFSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c14-10(6-11(15)18)13(20)17-8-12(19)16-7-9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H2,15,18)(H,16,19)(H,17,20).
What are the key properties of 2-amino-N-[2-(benzylamino)-2-oxoethyl]butanediamide?
2-amino-N-[2-(benzylamino)-2-oxoethyl]butanediamide has a molecular weight of 278.31 g/mol, XLogP of -1.38, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(benzylamino)-2-oxoethyl]butanediamide is sourced from PubChem (CID 60971806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).