(2S)-2-(2-carbamoyloxyethylcarbamoylamino)butanoic acid

C8H15N3O5 — CID 83205276

IUPAC(2S)-2-(2-carbamoyloxyethylcarbamoylamino)butanoic acid
SMILESCC[C@H](NC(=O)NCCOC(N)=O)C(=O)O
InChIInChI=1S/C8H15N3O5/c1-2-5(6(12)13)11-8(15)10-3-4-16-7(9)14/h5H,2-4H2,1H3,(H2,9,14)(H,12,13)(H2,10,11,15)/t5-/m0/s1
InChIKeyJYORFFWQHNPSCJ-YFKPBYRVSA-N
MW233.22 g/mol
LogP-0.76
Rot. Bonds6

About (2S)-2-(2-carbamoyloxyethylcarbamoylamino)butanoic acid

(2S)-2-(2-carbamoyloxyethylcarbamoylamino)butanoic acid (PubChem CID 83205276) has the molecular formula C8H15N3O5 and a molecular weight of 233.22 g/mol. Its IUPAC name is (2S)-2-(2-carbamoyloxyethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-carbamoyloxyethylcarbamoylamino)butanoic acid
PubChem CID83205276
Molecular FormulaC8H15N3O5
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Name(2S)-2-(2-carbamoyloxyethylcarbamoylamino)butanoic acid
SMILESCC[C@H](NC(=O)NCCOC(N)=O)C(=O)O
InChIInChI=1S/C8H15N3O5/c1-2-5(6(12)13)11-8(15)10-3-4-16-7(9)14/h5H,2-4H2,1H3,(H2,9,14)(H,12,13)(H2,10,11,15)/t5-/m0/s1
InChIKeyJYORFFWQHNPSCJ-YFKPBYRVSA-N
XLogP-0.76
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carbamoyloxyethylcarbamoylamino)butanedioic acid
CID 83204397
(2R)-2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]butanoic acid
CID 106239604
2-(2-carbamoyloxyethylcarbamoylamino)-3-methylpentanoic acid
CID 83203760
(2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid
CID 63716980
(2S)-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]butanoic acid
CID 103995647
2-[3-(cyclopropylmethoxy)propylcarbamoylamino]butanoic acid
CID 103994493
(2R)-5-amino-2-(2-methoxyethylcarbamoylamino)-5-oxopentanoic acid
CID 107830441
(2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106039191
2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 113363370
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521367
2-[3-(diethylamino)propylcarbamoylamino]butanoic acid
CID 61189654
2-[[(2S)-2-aminopropanoyl]amino]ethyl carbamate
CID 83211892

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-carbamoyloxyethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-2-(2-carbamoyloxyethylcarbamoylamino)butanoic acid (CID 83205276) is (2S)-2-(2-carbamoyloxyethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-(2-carbamoyloxyethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-2-(2-carbamoyloxyethylcarbamoylamino)butanoic acid is CC[C@H](NC(=O)NCCOC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-(2-carbamoyloxyethylcarbamoylamino)butanoic acid?
The InChIKey is JYORFFWQHNPSCJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H15N3O5/c1-2-5(6(12)13)11-8(15)10-3-4-16-7(9)14/h5H,2-4H2,1H3,(H2,9,14)(H,12,13)(H2,10,11,15)/t5-/m0/s1.
What are the key properties of (2S)-2-(2-carbamoyloxyethylcarbamoylamino)butanoic acid?
(2S)-2-(2-carbamoyloxyethylcarbamoylamino)butanoic acid has a molecular weight of 233.22 g/mol, XLogP of -0.76, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-carbamoyloxyethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 83205276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).