(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]pentanedioic acid

C9H14N2O7 — CID 87795061

IUPAC(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]pentanedioic acid
SMILESN[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C9H14N2O7/c10-4(8(15)16)3-6(12)11-5(9(17)18)1-2-7(13)14/h4-5H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t4-,5-/m0/s1
InChIKeyDBMVITQDGVMXEY-WHFBIAKZSA-N
MW262.22 g/mol
LogP-1.78
Rot. Bonds8

About (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]pentanedioic acid

(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]pentanedioic acid (PubChem CID 87795061) has the molecular formula C9H14N2O7 and a molecular weight of 262.22 g/mol. Its IUPAC name is (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]pentanedioic acid
PubChem CID87795061
Molecular FormulaC9H14N2O7
Molecular Weight262.22 g/mol
Exact Mass262.08
IUPAC Name(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]pentanedioic acid
SMILESN[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C9H14N2O7/c10-4(8(15)16)3-6(12)11-5(9(17)18)1-2-7(13)14/h4-5H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t4-,5-/m0/s1
InChIKeyDBMVITQDGVMXEY-WHFBIAKZSA-N
XLogP-1.78
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 5-1.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid
CID 87289628
(2R)-2-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 71728417
(2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87874231
2-(propanoylamino)pentanedioic acid
CID 10436353
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]acetyl]amino]pentanedioic acid
CID 18249442
tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid
CID 160730192
(2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid)
CID 87733347
2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid
CID 5122061
2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid
CID 18218179
(2S)-2-(3-hydroxypentanoylamino)pentanedioic acid
CID 90258666
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]pentanedioic acid (CID 87795061) is (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]pentanedioic acid is N[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]pentanedioic acid?
The InChIKey is DBMVITQDGVMXEY-WHFBIAKZSA-N. The full InChI is InChI=1S/C9H14N2O7/c10-4(8(15)16)3-6(12)11-5(9(17)18)1-2-7(13)14/h4-5H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t4-,5-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]pentanedioic acid?
(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]pentanedioic acid has a molecular weight of 262.22 g/mol, XLogP of -1.78, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 87795061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).