(2R)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]butanedioic acid

C11H17N3O6 — CID 104865053

IUPAC(2R)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]butanedioic acid
SMILESO=C(O)C[C@@H](NC(=O)NCCNC(=O)C1CC1)C(=O)O
InChIInChI=1S/C11H17N3O6/c15-8(16)5-7(10(18)19)14-11(20)13-4-3-12-9(17)6-1-2-6/h6-7H,1-5H2,(H,12,17)(H,15,16)(H,18,19)(H2,13,14,20)/t7-/m1/s1
InChIKeyBUOKBDXUXNLGFE-SSDOTTSWSA-N
MW287.27 g/mol
LogP-1.26
Rot. Bonds8

About (2R)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]butanedioic acid

(2R)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]butanedioic acid (PubChem CID 104865053) has the molecular formula C11H17N3O6 and a molecular weight of 287.27 g/mol. Its IUPAC name is (2R)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]butanedioic acid
PubChem CID104865053
Molecular FormulaC11H17N3O6
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name(2R)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]butanedioic acid
SMILESO=C(O)C[C@@H](NC(=O)NCCNC(=O)C1CC1)C(=O)O
InChIInChI=1S/C11H17N3O6/c15-8(16)5-7(10(18)19)14-11(20)13-4-3-12-9(17)6-1-2-6/h6-7H,1-5H2,(H,12,17)(H,15,16)(H,18,19)(H2,13,14,20)/t7-/m1/s1
InChIKeyBUOKBDXUXNLGFE-SSDOTTSWSA-N
XLogP-1.26
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-1.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]pentanedioic acid
CID 104865051
(2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 107829067
(2R)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]pentanoic acid
CID 107567632
(2R)-2-[2-(carbamoylamino)ethylcarbamoylamino]butanedioic acid
CID 83114385
3-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 113481426
2-(thian-4-ylmethylcarbamoylamino)butanedioic acid
CID 113488100
N-[2-(methylcarbamoylamino)ethyl]cyclopropanecarboxamide
CID 115575200
2-(2-carbamoyloxyethylcarbamoylamino)butanedioic acid
CID 83204397
4-amino-2-(2-cyclopentylethylcarbamoylamino)-4-oxobutanoic acid
CID 61205396
2-[4-(cyclopropanecarbonylamino)butanoylamino]butanoic acid
CID 119224160
2-[[4-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid
CID 4868836
(2S)-2-[2-(2-methylpropoxy)ethylcarbamoylamino]butanedioic acid
CID 104877273

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]butanedioic acid?
The IUPAC name of (2R)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]butanedioic acid (CID 104865053) is (2R)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]butanedioic acid.
What is the SMILES notation for (2R)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]butanedioic acid?
The canonical SMILES for (2R)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]butanedioic acid is O=C(O)C[C@@H](NC(=O)NCCNC(=O)C1CC1)C(=O)O.
What is the InChIKey of (2R)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]butanedioic acid?
The InChIKey is BUOKBDXUXNLGFE-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H17N3O6/c15-8(16)5-7(10(18)19)14-11(20)13-4-3-12-9(17)6-1-2-6/h6-7H,1-5H2,(H,12,17)(H,15,16)(H,18,19)(H2,13,14,20)/t7-/m1/s1.
What are the key properties of (2R)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]butanedioic acid?
(2R)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]butanedioic acid has a molecular weight of 287.27 g/mol, XLogP of -1.26, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]butanedioic acid is sourced from PubChem (CID 104865053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).