2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid

C9H14N2O4 — CID 106222830

IUPAC2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid
SMILESC#CCCCNC(=O)NCC(O)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-2-3-4-5-10-9(15)11-6-7(12)8(13)14/h1,7,12H,3-6H2,(H,13,14)(H2,10,11,15)
InChIKeyMPSQBRBPMBDWDJ-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.86
Rot. Bonds6

About 2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid

2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid (PubChem CID 106222830) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid
PubChem CID106222830
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid
SMILESC#CCCCNC(=O)NCC(O)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-2-3-4-5-10-9(15)11-6-7(12)8(13)14/h1,7,12H,3-6H2,(H,13,14)(H2,10,11,15)
InChIKeyMPSQBRBPMBDWDJ-UHFFFAOYSA-N
XLogP-0.86
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(but-3-ynylcarbamoylamino)-2-hydroxybutanoic acid
CID 107840086
3-(pent-4-ynylcarbamoylamino)-2-phenylpropanoic acid
CID 106222891
2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid
CID 66166957
2-[(hex-5-ynylcarbamoylamino)methyl]pentanoic acid
CID 114159413
1-butyl-3-pent-4-ynylurea
CID 103708294
(2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid
CID 107839392
(2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid
CID 107839386
(2S)-3-[2-(carbamoylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 107840831
3-[3-(cyclopropylamino)propylcarbamoylamino]-2-hydroxypropanoic acid
CID 66165921
(2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid
CID 107837964
3-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 113481426
(2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid
CID 106039229

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid?
The IUPAC name of 2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid (CID 106222830) is 2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid is C#CCCCNC(=O)NCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid?
The InChIKey is MPSQBRBPMBDWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-2-3-4-5-10-9(15)11-6-7(12)8(13)14/h1,7,12H,3-6H2,(H,13,14)(H2,10,11,15).
What are the key properties of 2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid?
2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid has a molecular weight of 214.22 g/mol, XLogP of -0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid is sourced from PubChem (CID 106222830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).