2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid

C25H33N2O8P — CID 14630801

IUPAC2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid
SMILESNCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N(CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H33N2O8P/c26-14-6-4-11-22(35-36(31,32)15-7-5-10-19-8-2-1-3-9-19)25(30)27(17-24(28)29)20-12-13-21-23(16-20)34-18-33-21/h1-3,8-9,12-13,16,22H,4-7,10-11,14-15,17-18,26H2,(H,28,29)(H,31,32)/t22-/m0/s1
InChIKeyJIRRQHFGEPCVJU-QFIPXVFZSA-N
MW520.52 g/mol
LogP3.56
Rot. Bonds15

About 2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid

2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid (PubChem CID 14630801) has the molecular formula C25H33N2O8P and a molecular weight of 520.52 g/mol. Its IUPAC name is 2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid
PubChem CID14630801
Molecular FormulaC25H33N2O8P
Molecular Weight520.52 g/mol
Exact Mass520.20
IUPAC Name2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid
SMILESNCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N(CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H33N2O8P/c26-14-6-4-11-22(35-36(31,32)15-7-5-10-19-8-2-1-3-9-19)25(30)27(17-24(28)29)20-12-13-21-23(16-20)34-18-33-21/h1-3,8-9,12-13,16,22H,4-7,10-11,14-15,17-18,26H2,(H,28,29)(H,31,32)/t22-/m0/s1
InChIKeyJIRRQHFGEPCVJU-QFIPXVFZSA-N
XLogP3.56
TPSA148.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid with MolForge

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Related Compounds

2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-3,4-dimethoxyanilino)acetic acid
CID 14630797
2-(N-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-methoxyanilino)acetic acid
CID 14630793
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2593966
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-benzamidoacetate
CID 2351941
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 4782123
N-(2H-1,3-benzodioxol-5-yl)-2-(2-acetamidoacetamido)-2-phenylacetamide
CID 5098972
N-(2H-1,3-benzodioxol-5-yl)-2-(2-acetamido-N-methylacetamido)-2-phenylacetamide
CID 5098979
[2-(1,3-Benzodioxol-5-ylamino)-2-oxo-1-phenylethyl] 2-benzamidoacetate
CID 44460024
N-((3-(benzo[d][1,3]dioxol-5-yl)-2-oxooxazolidin-5-yl)methyl)-4-phenylbutanamide
CID 16922018
2-(1,3-Benzodioxol-5-ylamino)-2-phenylacetic acid
CID 2826471
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7877737
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7877740

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid?
The IUPAC name of 2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid (CID 14630801) is 2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid?
The canonical SMILES for 2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid is NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N(CC(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid?
The InChIKey is JIRRQHFGEPCVJU-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33N2O8P/c26-14-6-4-11-22(35-36(31,32)15-7-5-10-19-8-2-1-3-9-19)25(30)27(17-24(28)29)20-12-13-21-23(16-20)34-18-33-21/h1-3,8-9,12-13,16,22H,4-7,10-11,14-15,17-18,26H2,(H,28,29)(H,31,32)/t22-/m0/s1.
What are the key properties of 2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid?
2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid has a molecular weight of 520.52 g/mol, XLogP of 3.56, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid is sourced from PubChem (CID 14630801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).