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

C19H27N2O7P — CID 10693701

IUPAC(2S)-2-[[(2S)-5-(2-methoxyphenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid
SMILESCOc1ccccc1C#CC[C@H](NCP(=O)(O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C19H27N2O7P/c1-13(2)11-16(19(23)24)21-18(22)15(20-12-29(25,26)27)9-6-8-14-7-4-5-10-17(14)28-3/h4-5,7,10,13,15-16,20H,9,11-12H2,1-3H3,(H,21,22)(H,23,24)(H2,25,26,27)/t15-,16-/m0/s1
InChIKeyZDYHILCYVCQAML-HOTGVXAUSA-N
MW426.41 g/mol
LogP1.15
Rot. Bonds10

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

(2S)-2-[[(2S)-5-(2-methoxyphenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid (PubChem CID 10693701) has the molecular formula C19H27N2O7P and a molecular weight of 426.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-(2-methoxyphenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-5-(2-methoxyphenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid
PubChem CID10693701
Molecular FormulaC19H27N2O7P
Molecular Weight426.41 g/mol
Exact Mass426.16
IUPAC Name(2S)-2-[[(2S)-5-(2-methoxyphenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid
SMILESCOc1ccccc1C#CC[C@H](NCP(=O)(O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C19H27N2O7P/c1-13(2)11-16(19(23)24)21-18(22)15(20-12-29(25,26)27)9-6-8-14-7-4-5-10-17(14)28-3/h4-5,7,10,13,15-16,20H,9,11-12H2,1-3H3,(H,21,22)(H,23,24)(H2,25,26,27)/t15-,16-/m0/s1
InChIKeyZDYHILCYVCQAML-HOTGVXAUSA-N
XLogP1.15
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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)-5-(3-fluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid
CID 10740493
(2S)-2-[[(2S)-2-[[(2S)-5-(2,4-difluorophenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 10601571
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 42255886
tert-butyl N-[(2S)-1-(cyanomethylamino)-5-(2-methoxyphenyl)-1-oxopent-4-yn-2-yl]carbamate
CID 134901970
(2R)-2-[[2-(2-methoxyphenyl)benzoyl]amino]-4-methylpentanoic acid
CID 167810272
(2R)-2-[[hydroxy(phenyl)phosphoryl]methylamino]-4-methylpentanoic acid
CID 15939366
(2S)-2-[[2-[3-(2-methoxyphenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695779
(2R)-4-methyl-2-[[2-(2-propan-2-yloxyphenyl)acetyl]amino]pentanoic acid
CID 119364391
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid
CID 24694027
(2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid
CID 114028706
(2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid
CID 119361135

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-(2-methoxyphenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-5-(2-methoxyphenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid (CID 10693701) is (2S)-2-[[(2S)-5-(2-methoxyphenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-5-(2-methoxyphenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-5-(2-methoxyphenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid is COc1ccccc1C#CC[C@H](NCP(=O)(O)O)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-5-(2-methoxyphenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid?
The InChIKey is ZDYHILCYVCQAML-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H27N2O7P/c1-13(2)11-16(19(23)24)21-18(22)15(20-12-29(25,26)27)9-6-8-14-7-4-5-10-17(14)28-3/h4-5,7,10,13,15-16,20H,9,11-12H2,1-3H3,(H,21,22)(H,23,24)(H2,25,26,27)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-5-(2-methoxyphenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-5-(2-methoxyphenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid has a molecular weight of 426.41 g/mol, XLogP of 1.15, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-5-(2-methoxyphenyl)-2-(phosphonomethylamino)pent-4-ynoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10693701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).