(2S)-2-[[(2S)-5-(3-fluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid

C18H24FN2O6P — CID 10740493

IUPAC(2S)-2-[[(2S)-5-(3-fluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC#Cc1cccc(F)c1)NCP(=O)(O)O)C(=O)O
InChIInChI=1S/C18H24FN2O6P/c1-12(2)9-16(18(23)24)21-17(22)15(20-11-28(25,26)27)8-4-6-13-5-3-7-14(19)10-13/h3,5,7,10,12,15-16,20H,8-9,11H2,1-2H3,(H,21,22)(H,23,24)(H2,25,26,27)/t15-,16-/m0/s1
InChIKeyVHXDFOBQYJQMPJ-HOTGVXAUSA-N
MW414.37 g/mol
LogP1.28
Rot. Bonds9

About (2S)-2-[[(2S)-5-(3-fluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-5-(3-fluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid (PubChem CID 10740493) has the molecular formula C18H24FN2O6P and a molecular weight of 414.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-(3-fluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-5-(3-fluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid
PubChem CID10740493
Molecular FormulaC18H24FN2O6P
Molecular Weight414.37 g/mol
Exact Mass414.14
IUPAC Name(2S)-2-[[(2S)-5-(3-fluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC#Cc1cccc(F)c1)NCP(=O)(O)O)C(=O)O
InChIInChI=1S/C18H24FN2O6P/c1-12(2)9-16(18(23)24)21-17(22)15(20-11-28(25,26)27)8-4-6-13-5-3-7-14(19)10-13/h3,5,7,10,12,15-16,20H,8-9,11H2,1-2H3,(H,21,22)(H,23,24)(H2,25,26,27)/t15-,16-/m0/s1
InChIKeyVHXDFOBQYJQMPJ-HOTGVXAUSA-N
XLogP1.28
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 51.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-5-(2,4-difluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 10601571
(2S)-2-[[(2S)-5-(2-methoxyphenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid
CID 10693701
(2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 61155162
4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid
CID 24694027
(2S)-2-[[2-[3-(3-fluorophenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695191
(2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975626
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
(2R)-2-[[(2S)-2-(2-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 124682644
(2R)-2-[[hydroxy(phenyl)phosphoryl]methylamino]-4-methylpentanoic acid
CID 15939366
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 13037660
(2S)-2-[[(2S)-2-[[(2S)-2-[(3-fluorophenyl)carbamoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 139801956
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-(3-fluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-5-(3-fluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid (CID 10740493) is (2S)-2-[[(2S)-5-(3-fluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-5-(3-fluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-5-(3-fluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC#Cc1cccc(F)c1)NCP(=O)(O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-5-(3-fluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid?
The InChIKey is VHXDFOBQYJQMPJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H24FN2O6P/c1-12(2)9-16(18(23)24)21-17(22)15(20-11-28(25,26)27)8-4-6-13-5-3-7-14(19)10-13/h3,5,7,10,12,15-16,20H,8-9,11H2,1-2H3,(H,21,22)(H,23,24)(H2,25,26,27)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-5-(3-fluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-5-(3-fluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid has a molecular weight of 414.37 g/mol, XLogP of 1.28, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-5-(3-fluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10740493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).