(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid

C11H17N3O8 — CID 25167013

IUPAC(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
SMILESN[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C11H17N3O8/c12-5(1-2-8(16)17)10(20)13-4-7(15)14-6(11(21)22)3-9(18)19/h5-6H,1-4,12H2,(H,13,20)(H,14,15)(H,16,17)(H,18,19)(H,21,22)/t5-,6-/m0/s1
InChIKeyMTAOBYXRYJZRGQ-WDSKDSINSA-N
MW319.27 g/mol
LogP-2.66
Rot. Bonds10

About (2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid

(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid (PubChem CID 25167013) has the molecular formula C11H17N3O8 and a molecular weight of 319.27 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
PubChem CID25167013
Molecular FormulaC11H17N3O8
Molecular Weight319.27 g/mol
Exact Mass319.10
IUPAC Name(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
SMILESN[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C11H17N3O8/c12-5(1-2-8(16)17)10(20)13-4-7(15)14-6(11(21)22)3-9(18)19/h5-6H,1-4,12H2,(H,13,20)(H,14,15)(H,16,17)(H,18,19)(H,21,22)/t5-,6-/m0/s1
InChIKeyMTAOBYXRYJZRGQ-WDSKDSINSA-N
XLogP-2.66
TPSA196.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.27
LogP ≤ 5-2.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid with MolForge

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Related Compounds

(4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 145455375
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]acetyl]amino]acetyl]amino]pentanedioic acid
CID 18249442
(2R)-2-[[2-[[(2S)-2,3-diaminopropanoyl]amino]acetyl]amino]pentanedioic acid
CID 175924824
2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]acetyl]amino]butanedioic acid
CID 18304437
4-amino-5-[[2-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265276
4-amino-5-[[1-[[2-[(3-amino-1-carboxy-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18264189
4-amino-5-[[2-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265332
(2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 145455067
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]butanedioic acid
CID 18482897
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 46234745

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid (CID 25167013) is (2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid is N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid?
The InChIKey is MTAOBYXRYJZRGQ-WDSKDSINSA-N. The full InChI is InChI=1S/C11H17N3O8/c12-5(1-2-8(16)17)10(20)13-4-7(15)14-6(11(21)22)3-9(18)19/h5-6H,1-4,12H2,(H,13,20)(H,14,15)(H,16,17)(H,18,19)(H,21,22)/t5-,6-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid?
(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 319.27 g/mol, XLogP of -2.66, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 25167013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).