2-[(1-carboxy-3-hydroxypropan-2-yl)amino]butanedioic acid

C8H13NO7 — CID 59121439

IUPAC2-[(1-carboxy-3-hydroxypropan-2-yl)amino]butanedioic acid
SMILESO=C(O)CC(CO)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H13NO7/c10-3-4(1-6(11)12)9-5(8(15)16)2-7(13)14/h4-5,9-10H,1-3H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyTXACQWZKTJPEPK-UHFFFAOYSA-N
MW235.19 g/mol
LogP-1.66
Rot. Bonds8

About 2-[(1-carboxy-3-hydroxypropan-2-yl)amino]butanedioic acid

2-[(1-carboxy-3-hydroxypropan-2-yl)amino]butanedioic acid (PubChem CID 59121439) has the molecular formula C8H13NO7 and a molecular weight of 235.19 g/mol. Its IUPAC name is 2-[(1-carboxy-3-hydroxypropan-2-yl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[(1-carboxy-3-hydroxypropan-2-yl)amino]butanedioic acid
PubChem CID59121439
Molecular FormulaC8H13NO7
Molecular Weight235.19 g/mol
Exact Mass235.07
IUPAC Name2-[(1-carboxy-3-hydroxypropan-2-yl)amino]butanedioic acid
SMILESO=C(O)CC(CO)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H13NO7/c10-3-4(1-6(11)12)9-5(8(15)16)2-7(13)14/h4-5,9-10H,1-3H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyTXACQWZKTJPEPK-UHFFFAOYSA-N
XLogP-1.66
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 5-1.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid
CID 132518593
2-(1-iodoethylamino)butanedioic acid
CID 155084761
2-(oxomethylamino)butanedioic acid
CID 147473019
2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid
CID 20776652
tetrasodium bis((2S)-2-(1,2-dicarboxyethylamino)butanedioate)
CID 173150410
tetrasodium bis(2-(1,2-dicarboxyethylamino)butanedioate)
CID 141058065
2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid
CID 22590659
2-[(1-hydroxy-3-methoxypropan-2-yl)amino]butanoic acid
CID 106187891
ethene;2-(methylamino)butanedioic acid
CID 174781740
tris(2-acetamidobutanedioic acid);phosphane
CID 174666186
[(2R)-1-(carboxyamino)-3-hydroxypropan-2-yl]carbamic acid
CID 129243469
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18224076

Frequently Asked Questions

What is the IUPAC name of 2-[(1-carboxy-3-hydroxypropan-2-yl)amino]butanedioic acid?
The IUPAC name of 2-[(1-carboxy-3-hydroxypropan-2-yl)amino]butanedioic acid (CID 59121439) is 2-[(1-carboxy-3-hydroxypropan-2-yl)amino]butanedioic acid.
What is the SMILES notation for 2-[(1-carboxy-3-hydroxypropan-2-yl)amino]butanedioic acid?
The canonical SMILES for 2-[(1-carboxy-3-hydroxypropan-2-yl)amino]butanedioic acid is O=C(O)CC(CO)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(1-carboxy-3-hydroxypropan-2-yl)amino]butanedioic acid?
The InChIKey is TXACQWZKTJPEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO7/c10-3-4(1-6(11)12)9-5(8(15)16)2-7(13)14/h4-5,9-10H,1-3H2,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-[(1-carboxy-3-hydroxypropan-2-yl)amino]butanedioic acid?
2-[(1-carboxy-3-hydroxypropan-2-yl)amino]butanedioic acid has a molecular weight of 235.19 g/mol, XLogP of -1.66, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-carboxy-3-hydroxypropan-2-yl)amino]butanedioic acid is sourced from PubChem (CID 59121439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).