(2S)-2-[[2-[hydroxy-[hydroxy(methyl)phosphanyl]methyl]-4-phenylbutanoyl]amino]-4-methylpentanoic acid

C18H28NO5P — CID 174439089

IUPAC(2S)-2-[[2-[hydroxy-[hydroxy(methyl)phosphanyl]methyl]-4-phenylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(CCc1ccccc1)C(O)P(C)O)C(=O)O
InChIInChI=1S/C18H28NO5P/c1-12(2)11-15(17(21)22)19-16(20)14(18(23)25(3)24)10-9-13-7-5-4-6-8-13/h4-8,12,14-15,18,23-24H,9-11H2,1-3H3,(H,19,20)(H,21,22)/t14?,15-,18?,25?/m0/s1
InChIKeyTWUMUUJAWBNZIR-KRBWCSCLSA-N
MW369.40 g/mol
LogP2.19
Rot. Bonds10

About (2S)-2-[[2-[hydroxy-[hydroxy(methyl)phosphanyl]methyl]-4-phenylbutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[hydroxy-[hydroxy(methyl)phosphanyl]methyl]-4-phenylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 174439089) has the molecular formula C18H28NO5P and a molecular weight of 369.40 g/mol. Its IUPAC name is (2S)-2-[[2-[hydroxy-[hydroxy(methyl)phosphanyl]methyl]-4-phenylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[hydroxy-[hydroxy(methyl)phosphanyl]methyl]-4-phenylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID174439089
Molecular FormulaC18H28NO5P
Molecular Weight369.40 g/mol
Exact Mass369.17
IUPAC Name(2S)-2-[[2-[hydroxy-[hydroxy(methyl)phosphanyl]methyl]-4-phenylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(CCc1ccccc1)C(O)P(C)O)C(=O)O
InChIInChI=1S/C18H28NO5P/c1-12(2)11-15(17(21)22)19-16(20)14(18(23)25(3)24)10-9-13-7-5-4-6-8-13/h4-8,12,14-15,18,23-24H,9-11H2,1-3H3,(H,19,20)(H,21,22)/t14?,15-,18?,25?/m0/s1
InChIKeyTWUMUUJAWBNZIR-KRBWCSCLSA-N
XLogP2.19
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[[2-[hydroxy-[hydroxy(methyl)phosphanyl]methyl]-4-phenylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[hydroxy-[hydroxy(methyl)phosphanyl]methyl]-4-phenylbutanoyl]amino]-4-methylpentanoic acid (CID 174439089) is (2S)-2-[[2-[hydroxy-[hydroxy(methyl)phosphanyl]methyl]-4-phenylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[hydroxy-[hydroxy(methyl)phosphanyl]methyl]-4-phenylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[hydroxy-[hydroxy(methyl)phosphanyl]methyl]-4-phenylbutanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C(CCc1ccccc1)C(O)P(C)O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[hydroxy-[hydroxy(methyl)phosphanyl]methyl]-4-phenylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is TWUMUUJAWBNZIR-KRBWCSCLSA-N. The full InChI is InChI=1S/C18H28NO5P/c1-12(2)11-15(17(21)22)19-16(20)14(18(23)25(3)24)10-9-13-7-5-4-6-8-13/h4-8,12,14-15,18,23-24H,9-11H2,1-3H3,(H,19,20)(H,21,22)/t14?,15-,18?,25?/m0/s1.
What are the key properties of (2S)-2-[[2-[hydroxy-[hydroxy(methyl)phosphanyl]methyl]-4-phenylbutanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[hydroxy-[hydroxy(methyl)phosphanyl]methyl]-4-phenylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 369.40 g/mol, XLogP of 2.19, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[hydroxy-[hydroxy(methyl)phosphanyl]methyl]-4-phenylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 174439089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).