(2S)-2-[bis(2-carboxypropyl)amino]butanedioic acid

C12H19NO8 — CID 139720141

IUPAC(2S)-2-[bis(2-carboxypropyl)amino]butanedioic acid
SMILESCC(CN(CC(C)C(=O)O)[C@@H](CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H19NO8/c1-6(10(16)17)4-13(5-7(2)11(18)19)8(12(20)21)3-9(14)15/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t6?,7?,8-/m0/s1
InChIKeyKJYIUAIYHMZPEH-RRQHEKLDSA-N
MW305.28 g/mol
LogP-0.34
Rot. Bonds10

About (2S)-2-[bis(2-carboxypropyl)amino]butanedioic acid

(2S)-2-[bis(2-carboxypropyl)amino]butanedioic acid (PubChem CID 139720141) has the molecular formula C12H19NO8 and a molecular weight of 305.28 g/mol. Its IUPAC name is (2S)-2-[bis(2-carboxypropyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[bis(2-carboxypropyl)amino]butanedioic acid
PubChem CID139720141
Molecular FormulaC12H19NO8
Molecular Weight305.28 g/mol
Exact Mass305.11
IUPAC Name(2S)-2-[bis(2-carboxypropyl)amino]butanedioic acid
SMILESCC(CN(CC(C)C(=O)O)[C@@H](CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H19NO8/c1-6(10(16)17)4-13(5-7(2)11(18)19)8(12(20)21)3-9(14)15/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t6?,7?,8-/m0/s1
InChIKeyKJYIUAIYHMZPEH-RRQHEKLDSA-N
XLogP-0.34
TPSA152.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-carboxypropyl(2-methylpropyl)amino]pentanoic acid
CID 82329020
2-[bis(1,2-dicarboxyethyl)amino]butanedioic acid
CID 87974974
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanedioic acid
CID 21458914
(2S)-2-[bis(prop-2-enyl)amino]butanedioic acid
CID 71551063
3-[2-carboxyethyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid
CID 82329391
2-[2-aminoethyl(2,2-dihydroxyethyl)amino]butanedioic acid
CID 89312216
3-[(1-amino-1-oxopropan-2-yl)-ethylamino]-2-methylpropanoic acid
CID 62853683
2-methyl-3-[3-methylbutyl(3-oxobutan-2-yl)amino]propanoic acid
CID 82329403
2-[2-carboxypropyl(2-methylpropanoyl)amino]butanoic acid
CID 82323705
3-[[1-(diethylamino)-1-oxopropan-2-yl]-ethylamino]-2-methylpropanoic acid
CID 62851345
3-[3-(dimethylamino)propyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82330415
2-[bis(2-chloropropyl)amino]-3-hydroxypropanoic acid
CID 22316289

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(2-carboxypropyl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[bis(2-carboxypropyl)amino]butanedioic acid (CID 139720141) is (2S)-2-[bis(2-carboxypropyl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[bis(2-carboxypropyl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[bis(2-carboxypropyl)amino]butanedioic acid is CC(CN(CC(C)C(=O)O)[C@@H](CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[bis(2-carboxypropyl)amino]butanedioic acid?
The InChIKey is KJYIUAIYHMZPEH-RRQHEKLDSA-N. The full InChI is InChI=1S/C12H19NO8/c1-6(10(16)17)4-13(5-7(2)11(18)19)8(12(20)21)3-9(14)15/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t6?,7?,8-/m0/s1.
What are the key properties of (2S)-2-[bis(2-carboxypropyl)amino]butanedioic acid?
(2S)-2-[bis(2-carboxypropyl)amino]butanedioic acid has a molecular weight of 305.28 g/mol, XLogP of -0.34, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(2-carboxypropyl)amino]butanedioic acid is sourced from PubChem (CID 139720141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).