2-[amino(carbamoyl)amino]butanedioic acid

C5H9N3O5 — CID 174439838

IUPAC2-[amino(carbamoyl)amino]butanedioic acid
SMILESNC(=O)N(N)C(CC(=O)O)C(=O)O
InChIInChI=1S/C5H9N3O5/c6-5(13)8(7)2(4(11)12)1-3(9)10/h2H,1,7H2,(H2,6,13)(H,9,10)(H,11,12)
InChIKeyCKQODYMQQGGSMF-UHFFFAOYSA-N
MW191.14 g/mol
LogP-1.83
Rot. Bonds4

About 2-[amino(carbamoyl)amino]butanedioic acid

2-[amino(carbamoyl)amino]butanedioic acid (PubChem CID 174439838) has the molecular formula C5H9N3O5 and a molecular weight of 191.14 g/mol. Its IUPAC name is 2-[amino(carbamoyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[amino(carbamoyl)amino]butanedioic acid
PubChem CID174439838
Molecular FormulaC5H9N3O5
Molecular Weight191.14 g/mol
Exact Mass191.05
IUPAC Name2-[amino(carbamoyl)amino]butanedioic acid
SMILESNC(=O)N(N)C(CC(=O)O)C(=O)O
InChIInChI=1S/C5H9N3O5/c6-5(13)8(7)2(4(11)12)1-3(9)10/h2H,1,7H2,(H2,6,13)(H,9,10)(H,11,12)
InChIKeyCKQODYMQQGGSMF-UHFFFAOYSA-N
XLogP-1.83
TPSA146.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[bis(1,2-dicarboxyethyl)amino]butanedioic acid
CID 87974974
2-[diphosphonomethyl(methyl)amino]butanedioic acid
CID 74933579
(2S)-2-[bis(2-carboxypropyl)amino]butanedioic acid
CID 139720141
(2S)-2-[bis(prop-2-enyl)amino]butanedioic acid
CID 71551063
(2S)-2-aminobutanedioic acid;azane;(2S)-2,4-diamino-4-oxobutanoic acid
CID 173165930
4-amino-2-(dichloroamino)-4-oxobutanoic acid
CID 87518642
2-[[2-aminoethyl(carboxymethyl)amino]-(1,2-dicarboxyethyl)amino]butanedioic acid
CID 57295439
2-[2-aminoethyl(2,2-dihydroxyethyl)amino]butanedioic acid
CID 89312216
2-aminobutanedioic acid;carbamic acid
CID 87364941
azane;3,4-bis(carboxymethyl)hexanedioic acid
CID 155142229
4-aminobutane-1,2,3-tricarboxylic acid
CID 88712271
butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473

Frequently Asked Questions

What is the IUPAC name of 2-[amino(carbamoyl)amino]butanedioic acid?
The IUPAC name of 2-[amino(carbamoyl)amino]butanedioic acid (CID 174439838) is 2-[amino(carbamoyl)amino]butanedioic acid.
What is the SMILES notation for 2-[amino(carbamoyl)amino]butanedioic acid?
The canonical SMILES for 2-[amino(carbamoyl)amino]butanedioic acid is NC(=O)N(N)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[amino(carbamoyl)amino]butanedioic acid?
The InChIKey is CKQODYMQQGGSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O5/c6-5(13)8(7)2(4(11)12)1-3(9)10/h2H,1,7H2,(H2,6,13)(H,9,10)(H,11,12).
What are the key properties of 2-[amino(carbamoyl)amino]butanedioic acid?
2-[amino(carbamoyl)amino]butanedioic acid has a molecular weight of 191.14 g/mol, XLogP of -1.83, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(carbamoyl)amino]butanedioic acid is sourced from PubChem (CID 174439838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).