2-[5-(2,5-diaminopentanoylamino)-2-methoxyanilino]acetic acid

C14H22N4O4 — CID 123852911

IUPAC2-[5-(2,5-diaminopentanoylamino)-2-methoxyanilino]acetic acid
SMILESCOc1ccc(NC(=O)C(N)CCCN)cc1NCC(=O)O
InChIInChI=1S/C14H22N4O4/c1-22-12-5-4-9(7-11(12)17-8-13(19)20)18-14(21)10(16)3-2-6-15/h4-5,7,10,17H,2-3,6,8,15-16H2,1H3,(H,18,21)(H,19,20)
InChIKeyABROKSHZGWTZQT-UHFFFAOYSA-N
MW310.35 g/mol
LogP0.20
Rot. Bonds9

About 2-[5-(2,5-diaminopentanoylamino)-2-methoxyanilino]acetic acid

2-[5-(2,5-diaminopentanoylamino)-2-methoxyanilino]acetic acid (PubChem CID 123852911) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[5-(2,5-diaminopentanoylamino)-2-methoxyanilino]acetic acid.

Molecular Properties

Compound Name2-[5-(2,5-diaminopentanoylamino)-2-methoxyanilino]acetic acid
PubChem CID123852911
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Name2-[5-(2,5-diaminopentanoylamino)-2-methoxyanilino]acetic acid
SMILESCOc1ccc(NC(=O)C(N)CCCN)cc1NCC(=O)O
InChIInChI=1S/C14H22N4O4/c1-22-12-5-4-9(7-11(12)17-8-13(19)20)18-14(21)10(16)3-2-6-15/h4-5,7,10,17H,2-3,6,8,15-16H2,1H3,(H,18,21)(H,19,20)
InChIKeyABROKSHZGWTZQT-UHFFFAOYSA-N
XLogP0.20
TPSA139.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-diamino-N-(4-methoxy-3-methylphenyl)hexanamide
CID 123418286
N-(5-acetamido-2-methoxyphenyl)-2-aminohexanamide
CID 60853865
5-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoic acid
CID 88581863
N-[(2S)-5-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-[[(2S)-2,5-diaminopentanoyl]amino]-2-methoxybenzamide
CID 134323178
2-[4-[[6-amino-2-[[5-[[6-amino-2-[[5-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid
CID 76733399
2-[2-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-7-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxoheptan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-[[(2S)-2,6-diaminohexanoyl]amino]phenoxy]acetic acid
CID 130309980
(4S)-4-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]-5-oxohexanoic acid
CID 88576496
(2S)-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]propanoic acid
CID 88581810
carbonic acid;(2S)-2,5-diamino-N-naphthalen-2-ylpentanamide
CID 90473324
2-amino-N-(4-bromo-3-methoxyphenyl)hexanamide
CID 115443247
4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid
CID 82867308
N-[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-(2-hydroxyacetyl)-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-(2,6-diaminohexanoylamino)-2-methoxybenzamide
CID 123174702

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,5-diaminopentanoylamino)-2-methoxyanilino]acetic acid?
The IUPAC name of 2-[5-(2,5-diaminopentanoylamino)-2-methoxyanilino]acetic acid (CID 123852911) is 2-[5-(2,5-diaminopentanoylamino)-2-methoxyanilino]acetic acid.
What is the SMILES notation for 2-[5-(2,5-diaminopentanoylamino)-2-methoxyanilino]acetic acid?
The canonical SMILES for 2-[5-(2,5-diaminopentanoylamino)-2-methoxyanilino]acetic acid is COc1ccc(NC(=O)C(N)CCCN)cc1NCC(=O)O.
What is the InChIKey of 2-[5-(2,5-diaminopentanoylamino)-2-methoxyanilino]acetic acid?
The InChIKey is ABROKSHZGWTZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4/c1-22-12-5-4-9(7-11(12)17-8-13(19)20)18-14(21)10(16)3-2-6-15/h4-5,7,10,17H,2-3,6,8,15-16H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 2-[5-(2,5-diaminopentanoylamino)-2-methoxyanilino]acetic acid?
2-[5-(2,5-diaminopentanoylamino)-2-methoxyanilino]acetic acid has a molecular weight of 310.35 g/mol, XLogP of 0.20, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,5-diaminopentanoylamino)-2-methoxyanilino]acetic acid is sourced from PubChem (CID 123852911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).