(2S)-3-[2-(carbamoylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid

C7H14N4O5 — CID 107840831

IUPAC(2S)-3-[2-(carbamoylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid
SMILESNC(=O)NCCNC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C7H14N4O5/c8-6(15)9-1-2-10-7(16)11-3-4(12)5(13)14/h4,12H,1-3H2,(H,13,14)(H3,8,9,15)(H2,10,11,16)/t4-/m0/s1
InChIKeyHMIHLFGSBCOCFY-BYPYZUCNSA-N
MW234.21 g/mol
LogP-2.60
Rot. Bonds6

About (2S)-3-[2-(carbamoylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid

(2S)-3-[2-(carbamoylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid (PubChem CID 107840831) has the molecular formula C7H14N4O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is (2S)-3-[2-(carbamoylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-(carbamoylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid
PubChem CID107840831
Molecular FormulaC7H14N4O5
Molecular Weight234.21 g/mol
Exact Mass234.10
IUPAC Name(2S)-3-[2-(carbamoylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid
SMILESNC(=O)NCCNC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C7H14N4O5/c8-6(15)9-1-2-10-7(16)11-3-4(12)5(13)14/h4,12H,1-3H2,(H,13,14)(H3,8,9,15)(H2,10,11,16)/t4-/m0/s1
InChIKeyHMIHLFGSBCOCFY-BYPYZUCNSA-N
XLogP-2.60
TPSA153.78 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.21
LogP ≤ 5-2.60
H-Bond Donors ≤ 56
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-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid
CID 107837964
3-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 113481426
2-hydroxy-3-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid
CID 66165318
2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-4-methylpentanoic acid
CID 83113400
2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid
CID 66166957
(2S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-2-hydroxypropanoic acid
CID 106279144
(2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 107837851
2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid
CID 106222830
(2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid
CID 107839386
(2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid
CID 107839392
3-[3-(cyclopropylamino)propylcarbamoylamino]-2-hydroxypropanoic acid
CID 66165921
3-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 106341404

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(carbamoylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[2-(carbamoylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid (CID 107840831) is (2S)-3-[2-(carbamoylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[2-(carbamoylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[2-(carbamoylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid is NC(=O)NCCNC(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-[2-(carbamoylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is HMIHLFGSBCOCFY-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H14N4O5/c8-6(15)9-1-2-10-7(16)11-3-4(12)5(13)14/h4,12H,1-3H2,(H,13,14)(H3,8,9,15)(H2,10,11,16)/t4-/m0/s1.
What are the key properties of (2S)-3-[2-(carbamoylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid?
(2S)-3-[2-(carbamoylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 234.21 g/mol, XLogP of -2.60, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-(carbamoylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107840831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).