(2S)-2-[[1-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]propanoic acid

C12H23N2O5P — CID 155557826

IUPAC(2S)-2-[[1-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C1(CP(=O)(O)[C@H](C)N)CCCC1)C(=O)O
InChIInChI=1S/C12H23N2O5P/c1-8(10(15)16)14-11(17)12(5-3-4-6-12)7-20(18,19)9(2)13/h8-9H,3-7,13H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+/m0/s1
InChIKeyJRVQUENGLRHHHG-DTWKUNHWSA-N
MW306.30 g/mol
LogP0.71
Rot. Bonds6

About (2S)-2-[[1-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]propanoic acid

(2S)-2-[[1-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]propanoic acid (PubChem CID 155557826) has the molecular formula C12H23N2O5P and a molecular weight of 306.30 g/mol. Its IUPAC name is (2S)-2-[[1-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]propanoic acid
PubChem CID155557826
Molecular FormulaC12H23N2O5P
Molecular Weight306.30 g/mol
Exact Mass306.13
IUPAC Name(2S)-2-[[1-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C1(CP(=O)(O)[C@H](C)N)CCCC1)C(=O)O
InChIInChI=1S/C12H23N2O5P/c1-8(10(15)16)14-11(17)12(5-3-4-6-12)7-20(18,19)9(2)13/h8-9H,3-7,13H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+/m0/s1
InChIKeyJRVQUENGLRHHHG-DTWKUNHWSA-N
XLogP0.71
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]propanoic acid
CID 115435215
(2R)-2-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]propanoic acid
CID 120526982
2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
CID 21354705
(2S)-2-[[1-(2-ethoxyethyl)cyclobutanecarbonyl]amino]propanoic acid
CID 120525927
(2S)-2-[(3-ethylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 63141520
(2S)-2-[(1-methylsulfonylcyclopentanecarbonyl)amino]propanoic acid
CID 119238407
1-(aminomethyl)-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)cyclobutane-1-carboxamide
CID 115447896
1-(aminomethyl)-N-[1-(diethylamino)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 115437311
1-(aminomethyl)-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]cyclopentane-1-carboxamide
CID 103108184
1-(aminomethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]cyclohexane-1-carboxamide
CID 115438007
(2S)-2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3,3-dimethylbutanoic acid
CID 113309472
2-[[1-(aminomethyl)cycloheptanecarbonyl]amino]butanoic acid
CID 115443955

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[1-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]propanoic acid (CID 155557826) is (2S)-2-[[1-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[1-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]propanoic acid is C[C@H](NC(=O)C1(CP(=O)(O)[C@H](C)N)CCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is JRVQUENGLRHHHG-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H23N2O5P/c1-8(10(15)16)14-11(17)12(5-3-4-6-12)7-20(18,19)9(2)13/h8-9H,3-7,13H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+/m0/s1.
What are the key properties of (2S)-2-[[1-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]propanoic acid?
(2S)-2-[[1-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 306.30 g/mol, XLogP of 0.71, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 155557826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).