2-[[2-[[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid

C25H34N3O7P — CID 10075331

IUPAC2-[[2-[[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)CC(NP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)O
InChIInChI=1S/C25H34N3O7P/c1-17(2)14-21(23(29)26-18(3)24(30)31)28-36(33,34)22(15-19-10-6-4-7-11-19)27-25(32)35-16-20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3,(H,26,29)(H,27,32)(H,30,31)(H2,28,33,34)
InChIKeyPREBTZMCCRSQJI-UHFFFAOYSA-N
MW519.54 g/mol
LogP3.26
Rot. Bonds13

About 2-[[2-[[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid

2-[[2-[[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 10075331) has the molecular formula C25H34N3O7P and a molecular weight of 519.54 g/mol. Its IUPAC name is 2-[[2-[[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid
PubChem CID10075331
Molecular FormulaC25H34N3O7P
Molecular Weight519.54 g/mol
Exact Mass519.21
IUPAC Name2-[[2-[[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)CC(NP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)O
InChIInChI=1S/C25H34N3O7P/c1-17(2)14-21(23(29)26-18(3)24(30)31)28-36(33,34)22(15-19-10-6-4-7-11-19)27-25(32)35-16-20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3,(H,26,29)(H,27,32)(H,30,31)(H2,28,33,34)
InChIKeyPREBTZMCCRSQJI-UHFFFAOYSA-N
XLogP3.26
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.54
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-[[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid with MolForge

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Related Compounds

Mdl-28170
CID 72430
O-((-((N-(Phenylmethoxycarbonyl)alanyl)amino)ethyl)hydroxyphosphinyl)-3-phenylacetate
CID 5492457
Benzyloxycarbonyl-L-phenylalanine
CID 70878
O-(((1R)-((N-(Phenyl-methoxy-carbonyl)-alanyl)-amino)methyl)hydroxyphosphinyl)3-L-phenyllactate
CID 16741275
Carbobenzoxy-phenylalanyl(p)-leucyl-alanine
CID 5492587
Tl-3-093
CID 444425
N-((Phenylmethoxy)carbonyl)-L-phenylalanyl-L-phenylalanine
CID 114619
Z-Phe-Leu-OH
CID 7272330
N-benzyloxycarbonyl-DL-3-phenylalanine
CID 100081
N-(Benzyloxycarbonyl)-D-phenylalanine
CID 675678
N-[(S)-({[(Benzyloxy)carbonyl]amino}methyl)(Hydroxy)phosphoryl]-L-Leucyl-L-Leucine
CID 449567
1,3-Bis[[n-[(phenylmethoxy)carbonyl]-l-leucyl]amino]-2-propanone
CID 5289345

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid (CID 10075331) is 2-[[2-[[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid is CC(C)CC(NP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-[[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is PREBTZMCCRSQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N3O7P/c1-17(2)14-21(23(29)26-18(3)24(30)31)28-36(33,34)22(15-19-10-6-4-7-11-19)27-25(32)35-16-20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3,(H,26,29)(H,27,32)(H,30,31)(H2,28,33,34).
What are the key properties of 2-[[2-[[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid?
2-[[2-[[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 519.54 g/mol, XLogP of 3.26, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[hydroxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 10075331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).