2-(2-amino-N-[2-(butan-2-ylamino)-2-oxoethyl]anilino)acetic acid

C14H21N3O3 — CID 63118776

IUPAC2-(2-amino-N-[2-(butan-2-ylamino)-2-oxoethyl]anilino)acetic acid
SMILESCCC(C)NC(=O)CN(CC(=O)O)c1ccccc1N
InChIInChI=1S/C14H21N3O3/c1-3-10(2)16-13(18)8-17(9-14(19)20)12-7-5-4-6-11(12)15/h4-7,10H,3,8-9,15H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyANNOECPSSWUGDQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.07
Rot. Bonds7

About 2-(2-amino-N-[2-(butan-2-ylamino)-2-oxoethyl]anilino)acetic acid

2-(2-amino-N-[2-(butan-2-ylamino)-2-oxoethyl]anilino)acetic acid (PubChem CID 63118776) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(2-amino-N-[2-(butan-2-ylamino)-2-oxoethyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(2-amino-N-[2-(butan-2-ylamino)-2-oxoethyl]anilino)acetic acid
PubChem CID63118776
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-(2-amino-N-[2-(butan-2-ylamino)-2-oxoethyl]anilino)acetic acid
SMILESCCC(C)NC(=O)CN(CC(=O)O)c1ccccc1N
InChIInChI=1S/C14H21N3O3/c1-3-10(2)16-13(18)8-17(9-14(19)20)12-7-5-4-6-11(12)15/h4-7,10H,3,8-9,15H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyANNOECPSSWUGDQ-UHFFFAOYSA-N
XLogP1.07
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(butan-2-ylamino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid
CID 63644616
2-[2-amino-N-(2-fluoroethyl)anilino]acetic acid
CID 80696045
2-[2-amino-N-[2-(3-methylbutoxy)ethyl]anilino]acetic acid
CID 63118737
2-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid;ethane
CID 90830010
3-(2-amino-N-propylanilino)propanoic acid
CID 63118513
2-(4-amino-N-propylanilino)-N-butan-2-ylacetamide
CID 63231608
2-(2-amino-N-[1-(diethylamino)-1-oxopropan-2-yl]anilino)acetic acid
CID 63118749
2-[2-amino-N-[(2,6-difluorophenyl)methyl]anilino]acetic acid
CID 114930488
2-[(2-aminophenyl)methyl-methylamino]-N-pentan-2-ylacetamide
CID 61490250
2-(2-amino-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]anilino)acetic acid
CID 63118704
2-[2-amino-N-[2-(2-oxo-1-pyridinyl)ethyl]anilino]acetic acid
CID 82898998
3-[[2-(2-aminophenyl)acetyl]amino]-N-butan-2-ylpropanamide
CID 61140780

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-N-[2-(butan-2-ylamino)-2-oxoethyl]anilino)acetic acid?
The IUPAC name of 2-(2-amino-N-[2-(butan-2-ylamino)-2-oxoethyl]anilino)acetic acid (CID 63118776) is 2-(2-amino-N-[2-(butan-2-ylamino)-2-oxoethyl]anilino)acetic acid.
What is the SMILES notation for 2-(2-amino-N-[2-(butan-2-ylamino)-2-oxoethyl]anilino)acetic acid?
The canonical SMILES for 2-(2-amino-N-[2-(butan-2-ylamino)-2-oxoethyl]anilino)acetic acid is CCC(C)NC(=O)CN(CC(=O)O)c1ccccc1N.
What is the InChIKey of 2-(2-amino-N-[2-(butan-2-ylamino)-2-oxoethyl]anilino)acetic acid?
The InChIKey is ANNOECPSSWUGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-10(2)16-13(18)8-17(9-14(19)20)12-7-5-4-6-11(12)15/h4-7,10H,3,8-9,15H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-(2-amino-N-[2-(butan-2-ylamino)-2-oxoethyl]anilino)acetic acid?
2-(2-amino-N-[2-(butan-2-ylamino)-2-oxoethyl]anilino)acetic acid has a molecular weight of 279.34 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-N-[2-(butan-2-ylamino)-2-oxoethyl]anilino)acetic acid is sourced from PubChem (CID 63118776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).