(2S)-2-[[2-[[(2S)-2-amino-3-carboxylatopropanoyl]amino]acetyl]amino]pentanedioate

C11H14N3O8-3 — CID 119058130

IUPAC(2S)-2-[[2-[[(2S)-2-amino-3-carboxylatopropanoyl]amino]acetyl]amino]pentanedioate
SMILESN[C@@H](CC(=O)[O-])C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C11H17N3O8/c12-5(3-9(18)19)10(20)13-4-7(15)14-6(11(21)22)1-2-8(16)17/h5-6H,1-4,12H2,(H,13,20)(H,14,15)(H,16,17)(H,18,19)(H,21,22)/p-3/t5-,6-/m0/s1
InChIKeyVIRHEUMYXXLCBF-WDSKDSINSA-K
MW316.25 g/mol
LogP-6.67
Rot. Bonds10

About (2S)-2-[[2-[[(2S)-2-amino-3-carboxylatopropanoyl]amino]acetyl]amino]pentanedioate

(2S)-2-[[2-[[(2S)-2-amino-3-carboxylatopropanoyl]amino]acetyl]amino]pentanedioate (PubChem CID 119058130) has the molecular formula C11H14N3O8-3 and a molecular weight of 316.25 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-amino-3-carboxylatopropanoyl]amino]acetyl]amino]pentanedioate.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-amino-3-carboxylatopropanoyl]amino]acetyl]amino]pentanedioate
PubChem CID119058130
Molecular FormulaC11H14N3O8-3
Molecular Weight316.25 g/mol
Exact Mass316.08
IUPAC Name(2S)-2-[[2-[[(2S)-2-amino-3-carboxylatopropanoyl]amino]acetyl]amino]pentanedioate
SMILESN[C@@H](CC(=O)[O-])C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C11H17N3O8/c12-5(3-9(18)19)10(20)13-4-7(15)14-6(11(21)22)1-2-8(16)17/h5-6H,1-4,12H2,(H,13,20)(H,14,15)(H,16,17)(H,18,19)(H,21,22)/p-3/t5-,6-/m0/s1
InChIKeyVIRHEUMYXXLCBF-WDSKDSINSA-K
XLogP-6.67
TPSA204.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 5-6.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2-[[(2S)-2-amino-3-carboxylatopropanoyl]amino]acetyl]amino]pentanedioate with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]acetyl]amino]pentanedioic acid
CID 18249442
(2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 145455067
(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 25167013
zinc (2S)-2-(carbamoylamino)pentanedioate
CID 175394718
disodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate
CID 86593470
3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18219508
(2R)-2-[[2-[[(2S)-2,3-diaminopropanoyl]amino]acetyl]amino]pentanedioic acid
CID 175924824
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 22655007
2-[(2-phenylacetyl)amino]pentanedioate
CID 19350015
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18265337
2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]butanoyl]amino]butanedioic acid
CID 18305183
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18252634

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-amino-3-carboxylatopropanoyl]amino]acetyl]amino]pentanedioate?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-amino-3-carboxylatopropanoyl]amino]acetyl]amino]pentanedioate (CID 119058130) is (2S)-2-[[2-[[(2S)-2-amino-3-carboxylatopropanoyl]amino]acetyl]amino]pentanedioate.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-amino-3-carboxylatopropanoyl]amino]acetyl]amino]pentanedioate?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-amino-3-carboxylatopropanoyl]amino]acetyl]amino]pentanedioate is N[C@@H](CC(=O)[O-])C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-amino-3-carboxylatopropanoyl]amino]acetyl]amino]pentanedioate?
The InChIKey is VIRHEUMYXXLCBF-WDSKDSINSA-K. The full InChI is InChI=1S/C11H17N3O8/c12-5(3-9(18)19)10(20)13-4-7(15)14-6(11(21)22)1-2-8(16)17/h5-6H,1-4,12H2,(H,13,20)(H,14,15)(H,16,17)(H,18,19)(H,21,22)/p-3/t5-,6-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-amino-3-carboxylatopropanoyl]amino]acetyl]amino]pentanedioate?
(2S)-2-[[2-[[(2S)-2-amino-3-carboxylatopropanoyl]amino]acetyl]amino]pentanedioate has a molecular weight of 316.25 g/mol, XLogP of -6.67, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-amino-3-carboxylatopropanoyl]amino]acetyl]amino]pentanedioate is sourced from PubChem (CID 119058130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).