2-[[(4S)-4,7-diamino-2-methyl-3,7-dioxoheptanoyl]amino]acetic acid

C10H17N3O5 — CID 87891226

IUPAC2-[[(4S)-4,7-diamino-2-methyl-3,7-dioxoheptanoyl]amino]acetic acid
SMILESCC(C(=O)NCC(=O)O)C(=O)[C@@H](N)CCC(N)=O
InChIInChI=1S/C10H17N3O5/c1-5(10(18)13-4-8(15)16)9(17)6(11)2-3-7(12)14/h5-6H,2-4,11H2,1H3,(H2,12,14)(H,13,18)(H,15,16)/t5?,6-/m0/s1
InChIKeyOBYDCRLMOCDTGT-GDVGLLTNSA-N
MW259.26 g/mol
LogP-2.01
Rot. Bonds8

About 2-[[(4S)-4,7-diamino-2-methyl-3,7-dioxoheptanoyl]amino]acetic acid

2-[[(4S)-4,7-diamino-2-methyl-3,7-dioxoheptanoyl]amino]acetic acid (PubChem CID 87891226) has the molecular formula C10H17N3O5 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[[(4S)-4,7-diamino-2-methyl-3,7-dioxoheptanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(4S)-4,7-diamino-2-methyl-3,7-dioxoheptanoyl]amino]acetic acid
PubChem CID87891226
Molecular FormulaC10H17N3O5
Molecular Weight259.26 g/mol
Exact Mass259.12
IUPAC Name2-[[(4S)-4,7-diamino-2-methyl-3,7-dioxoheptanoyl]amino]acetic acid
SMILESCC(C(=O)NCC(=O)O)C(=O)[C@@H](N)CCC(N)=O
InChIInChI=1S/C10H17N3O5/c1-5(10(18)13-4-8(15)16)9(17)6(11)2-3-7(12)14/h5-6H,2-4,11H2,1H3,(H2,12,14)(H,13,18)(H,15,16)/t5?,6-/m0/s1
InChIKeyOBYDCRLMOCDTGT-GDVGLLTNSA-N
XLogP-2.01
TPSA152.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-2.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]acetic acid
CID 25264078
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18483541
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid
CID 18483301
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 18479487
5-(carboxymethylamino)-4-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoic acid
CID 22700676
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18483361
2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 22704955
5-(carboxymethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18480863
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18477952
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 174506794
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18479349
2-[[5-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]acetic acid
CID 22652207

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4,7-diamino-2-methyl-3,7-dioxoheptanoyl]amino]acetic acid?
The IUPAC name of 2-[[(4S)-4,7-diamino-2-methyl-3,7-dioxoheptanoyl]amino]acetic acid (CID 87891226) is 2-[[(4S)-4,7-diamino-2-methyl-3,7-dioxoheptanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(4S)-4,7-diamino-2-methyl-3,7-dioxoheptanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(4S)-4,7-diamino-2-methyl-3,7-dioxoheptanoyl]amino]acetic acid is CC(C(=O)NCC(=O)O)C(=O)[C@@H](N)CCC(N)=O.
What is the InChIKey of 2-[[(4S)-4,7-diamino-2-methyl-3,7-dioxoheptanoyl]amino]acetic acid?
The InChIKey is OBYDCRLMOCDTGT-GDVGLLTNSA-N. The full InChI is InChI=1S/C10H17N3O5/c1-5(10(18)13-4-8(15)16)9(17)6(11)2-3-7(12)14/h5-6H,2-4,11H2,1H3,(H2,12,14)(H,13,18)(H,15,16)/t5?,6-/m0/s1.
What are the key properties of 2-[[(4S)-4,7-diamino-2-methyl-3,7-dioxoheptanoyl]amino]acetic acid?
2-[[(4S)-4,7-diamino-2-methyl-3,7-dioxoheptanoyl]amino]acetic acid has a molecular weight of 259.26 g/mol, XLogP of -2.01, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4,7-diamino-2-methyl-3,7-dioxoheptanoyl]amino]acetic acid is sourced from PubChem (CID 87891226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).