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

C25H34N3O7P — CID 5492587

IUPAC(2S)-2-[[(2S)-2-[[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)C[C@H](NP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](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)/t18-,21-,22+/m0/s1
InChIKeyPREBTZMCCRSQJI-YUXAGFNASA-N
MW519.54 g/mol
LogP3.26
Rot. Bonds13

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

(2S)-2-[[(2S)-2-[[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 5492587) has the molecular formula C25H34N3O7P and a molecular weight of 519.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid
PubChem CID5492587
Molecular FormulaC25H34N3O7P
Molecular Weight519.54 g/mol
Exact Mass519.21
IUPAC Name(2S)-2-[[(2S)-2-[[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)C[C@H](NP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](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)/t18-,21-,22+/m0/s1
InChIKeyPREBTZMCCRSQJI-YUXAGFNASA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid (CID 5492587) is (2S)-2-[[(2S)-2-[[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid is CC(C)C[C@H](NP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is PREBTZMCCRSQJI-YUXAGFNASA-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)/t18-,21-,22+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[hydroxy-[(1R)-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 (2S)-2-[[(2S)-2-[[hydroxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 5492587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).