(2S)-2-azido-N-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-3-fluorophenyl]propanamide

C20H29FN5O4P — CID 167283527

IUPAC(2S)-2-azido-N-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-3-fluorophenyl]propanamide
SMILESC/C(=C\CCP(=O)(NCC1CC1)OCc1ccc(NC(=O)[C@H](C)N=[N+]=[N-])cc1F)CO
InChIInChI=1S/C20H29FN5O4P/c1-14(12-27)4-3-9-31(29,23-11-16-5-6-16)30-13-17-7-8-18(10-19(17)21)24-20(28)15(2)25-26-22/h4,7-8,10,15-16,27H,3,5-6,9,11-13H2,1-2H3,(H,23,29)(H,24,28)/b14-4+/t15-,31?/m0/s1
InChIKeyRXYKFWBFCWXZRE-WTKHDCACSA-N
MW453.46 g/mol
LogP4.50
Rot. Bonds13

About (2S)-2-azido-N-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-3-fluorophenyl]propanamide

(2S)-2-azido-N-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-3-fluorophenyl]propanamide (PubChem CID 167283527) has the molecular formula C20H29FN5O4P and a molecular weight of 453.46 g/mol. Its IUPAC name is (2S)-2-azido-N-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-3-fluorophenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-azido-N-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-3-fluorophenyl]propanamide
PubChem CID167283527
Molecular FormulaC20H29FN5O4P
Molecular Weight453.46 g/mol
Exact Mass453.19
IUPAC Name(2S)-2-azido-N-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-3-fluorophenyl]propanamide
SMILESC/C(=C\CCP(=O)(NCC1CC1)OCc1ccc(NC(=O)[C@H](C)N=[N+]=[N-])cc1F)CO
InChIInChI=1S/C20H29FN5O4P/c1-14(12-27)4-3-9-31(29,23-11-16-5-6-16)30-13-17-7-8-18(10-19(17)21)24-20(28)15(2)25-26-22/h4,7-8,10,15-16,27H,3,5-6,9,11-13H2,1-2H3,(H,23,29)(H,24,28)/b14-4+/t15-,31?/m0/s1
InChIKeyRXYKFWBFCWXZRE-WTKHDCACSA-N
XLogP4.50
TPSA136.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S)-2-azido-N-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-3-fluorophenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-azido-N-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide
CID 167283529
N-[(2S)-1-[[(2S)-1-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-2-fluoroanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 166454071
2-[4-[(3-cyclopentyl-2-methylpropanoyl)amino]-2-fluorophenyl]acetic acid
CID 122109861
N-(cyclopropylmethyl)-2-[(4-ethyl-3-fluorophenyl)carbamoylamino]acetamide
CID 75517627
2-bromo-N-(4-ethoxy-3-fluorophenyl)propanamide
CID 107905692
N-[3-(cyclopropylmethoxy)-4-(hydroxymethyl)phenyl]acetamide
CID 141315401
3-amino-N-(4-ethoxy-3-fluorophenyl)-2-methyl-3-sulfanylidenepropanamide
CID 113399765
2-cyclopropyl-N-(3,4-difluorophenyl)propanamide
CID 110428971
5-[2-(cyclopropylmethoxy)propanoylamino]-2-fluoro-N-methylbenzamide
CID 49176640
N-(3,4-difluorophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]propanamide
CID 60500653
3-[2-fluoro-4-(2-methylbutanoylamino)phenyl]prop-2-enoic acid
CID 77069469
(2S)-2-amino-N-(4-ethoxy-3-fluorophenyl)-3-methylbutanamide
CID 113264021

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azido-N-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-3-fluorophenyl]propanamide?
The IUPAC name of (2S)-2-azido-N-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-3-fluorophenyl]propanamide (CID 167283527) is (2S)-2-azido-N-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-3-fluorophenyl]propanamide.
What is the SMILES notation for (2S)-2-azido-N-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-3-fluorophenyl]propanamide?
The canonical SMILES for (2S)-2-azido-N-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-3-fluorophenyl]propanamide is C/C(=C\CCP(=O)(NCC1CC1)OCc1ccc(NC(=O)[C@H](C)N=[N+]=[N-])cc1F)CO.
What is the InChIKey of (2S)-2-azido-N-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-3-fluorophenyl]propanamide?
The InChIKey is RXYKFWBFCWXZRE-WTKHDCACSA-N. The full InChI is InChI=1S/C20H29FN5O4P/c1-14(12-27)4-3-9-31(29,23-11-16-5-6-16)30-13-17-7-8-18(10-19(17)21)24-20(28)15(2)25-26-22/h4,7-8,10,15-16,27H,3,5-6,9,11-13H2,1-2H3,(H,23,29)(H,24,28)/b14-4+/t15-,31?/m0/s1.
What are the key properties of (2S)-2-azido-N-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-3-fluorophenyl]propanamide?
(2S)-2-azido-N-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-3-fluorophenyl]propanamide has a molecular weight of 453.46 g/mol, XLogP of 4.50, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azido-N-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-3-fluorophenyl]propanamide is sourced from PubChem (CID 167283527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).