2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid

C8H12N2O7 — CID 132518593

IUPAC2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid
SMILESNC(=O)C[C@@H](NC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C8H12N2O7/c9-5(11)1-3(7(14)15)10-4(8(16)17)2-6(12)13/h3-4,10H,1-2H2,(H2,9,11)(H,12,13)(H,14,15)(H,16,17)/t3-,4?/m1/s1
InChIKeyMNVDMRTUVIKLMI-SYPWQXSBSA-N
MW248.19 g/mol
LogP-2.17
Rot. Bonds8

About 2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid

2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid (PubChem CID 132518593) has the molecular formula C8H12N2O7 and a molecular weight of 248.19 g/mol. Its IUPAC name is 2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid
PubChem CID132518593
Molecular FormulaC8H12N2O7
Molecular Weight248.19 g/mol
Exact Mass248.06
IUPAC Name2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid
SMILESNC(=O)C[C@@H](NC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C8H12N2O7/c9-5(11)1-3(7(14)15)10-4(8(16)17)2-6(12)13/h3-4,10H,1-2H2,(H2,9,11)(H,12,13)(H,14,15)(H,16,17)/t3-,4?/m1/s1
InChIKeyMNVDMRTUVIKLMI-SYPWQXSBSA-N
XLogP-2.17
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-2.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 25002196
4-amino-2-[[3-carboxy-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 22653337
4-amino-4-oxo-2-(sulfinoamino)butanoic acid
CID 59974957
4-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 18233436
2-[(1-carboxy-3-hydroxypropan-2-yl)amino]butanedioic acid
CID 59121439
2-(1-iodoethylamino)butanedioic acid
CID 155084761
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
tetrasodium bis(2-(1,2-dicarboxyethylamino)butanedioate)
CID 141058065
(2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid
CID 30053119
tetrasodium bis((2S)-2-(1,2-dicarboxyethylamino)butanedioate)
CID 173150410
4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 61156639

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid?
The IUPAC name of 2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid (CID 132518593) is 2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid?
The canonical SMILES for 2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid is NC(=O)C[C@@H](NC(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid?
The InChIKey is MNVDMRTUVIKLMI-SYPWQXSBSA-N. The full InChI is InChI=1S/C8H12N2O7/c9-5(11)1-3(7(14)15)10-4(8(16)17)2-6(12)13/h3-4,10H,1-2H2,(H2,9,11)(H,12,13)(H,14,15)(H,16,17)/t3-,4?/m1/s1.
What are the key properties of 2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid?
2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid has a molecular weight of 248.19 g/mol, XLogP of -2.17, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid is sourced from PubChem (CID 132518593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).