pentyl (2S)-2-[[[2-amino-2-(hydroxymethyl)-4-(4-methylphenyl)butoxy]-(4-methoxyphenoxy)phosphoryl]amino]propanoate

C27H41N2O7P — CID 138514999

IUPACpentyl (2S)-2-[[[2-amino-2-(hydroxymethyl)-4-(4-methylphenyl)butoxy]-(4-methoxyphenoxy)phosphoryl]amino]propanoate
SMILESCCCCCOC(=O)[C@H](C)NP(=O)(OCC(N)(CO)CCc1ccc(C)cc1)Oc1ccc(OC)cc1
InChIInChI=1S/C27H41N2O7P/c1-5-6-7-18-34-26(31)22(3)29-37(32,36-25-14-12-24(33-4)13-15-25)35-20-27(28,19-30)17-16-23-10-8-21(2)9-11-23/h8-15,22,30H,5-7,16-20,28H2,1-4H3,(H,29,32)/t22-,27?,37?/m0/s1
InChIKeyRXZZIIBJRGZMCN-CFXXXXGFSA-N
MW536.61 g/mol
LogP4.54
Rot. Bonds17

About pentyl (2S)-2-[[[2-amino-2-(hydroxymethyl)-4-(4-methylphenyl)butoxy]-(4-methoxyphenoxy)phosphoryl]amino]propanoate

pentyl (2S)-2-[[[2-amino-2-(hydroxymethyl)-4-(4-methylphenyl)butoxy]-(4-methoxyphenoxy)phosphoryl]amino]propanoate (PubChem CID 138514999) has the molecular formula C27H41N2O7P and a molecular weight of 536.61 g/mol. Its IUPAC name is pentyl (2S)-2-[[[2-amino-2-(hydroxymethyl)-4-(4-methylphenyl)butoxy]-(4-methoxyphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepentyl (2S)-2-[[[2-amino-2-(hydroxymethyl)-4-(4-methylphenyl)butoxy]-(4-methoxyphenoxy)phosphoryl]amino]propanoate
PubChem CID138514999
Molecular FormulaC27H41N2O7P
Molecular Weight536.61 g/mol
Exact Mass536.27
IUPAC Namepentyl (2S)-2-[[[2-amino-2-(hydroxymethyl)-4-(4-methylphenyl)butoxy]-(4-methoxyphenoxy)phosphoryl]amino]propanoate
SMILESCCCCCOC(=O)[C@H](C)NP(=O)(OCC(N)(CO)CCc1ccc(C)cc1)Oc1ccc(OC)cc1
InChIInChI=1S/C27H41N2O7P/c1-5-6-7-18-34-26(31)22(3)29-37(32,36-25-14-12-24(33-4)13-15-25)35-20-27(28,19-30)17-16-23-10-8-21(2)9-11-23/h8-15,22,30H,5-7,16-20,28H2,1-4H3,(H,29,32)/t22-,27?,37?/m0/s1
InChIKeyRXZZIIBJRGZMCN-CFXXXXGFSA-N
XLogP4.54
TPSA129.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze pentyl (2S)-2-[[[2-amino-2-(hydroxymethyl)-4-(4-methylphenyl)butoxy]-(4-methoxyphenoxy)phosphoryl]amino]propanoate with MolForge

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Related Compounds

ethyl 2-[[[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy]-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate
CID 138505594
[2-amino-2-[2-(4-heptoxyphenyl)ethyl]-5-hydroxypentyl] dihydrogen phosphate
CID 23249406
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
methyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate
CID 10405425
butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817
[2-amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride
CID 46885916
butyl (2S)-2-[[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 176616199
hexyl 3-[4-[ethoxy(methyl)phosphoryl]oxyphenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate
CID 20657048
hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate
CID 20837226
2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol
CID 58709703

Frequently Asked Questions

What is the IUPAC name of pentyl (2S)-2-[[[2-amino-2-(hydroxymethyl)-4-(4-methylphenyl)butoxy]-(4-methoxyphenoxy)phosphoryl]amino]propanoate?
The IUPAC name of pentyl (2S)-2-[[[2-amino-2-(hydroxymethyl)-4-(4-methylphenyl)butoxy]-(4-methoxyphenoxy)phosphoryl]amino]propanoate (CID 138514999) is pentyl (2S)-2-[[[2-amino-2-(hydroxymethyl)-4-(4-methylphenyl)butoxy]-(4-methoxyphenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for pentyl (2S)-2-[[[2-amino-2-(hydroxymethyl)-4-(4-methylphenyl)butoxy]-(4-methoxyphenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for pentyl (2S)-2-[[[2-amino-2-(hydroxymethyl)-4-(4-methylphenyl)butoxy]-(4-methoxyphenoxy)phosphoryl]amino]propanoate is CCCCCOC(=O)[C@H](C)NP(=O)(OCC(N)(CO)CCc1ccc(C)cc1)Oc1ccc(OC)cc1.
What is the InChIKey of pentyl (2S)-2-[[[2-amino-2-(hydroxymethyl)-4-(4-methylphenyl)butoxy]-(4-methoxyphenoxy)phosphoryl]amino]propanoate?
The InChIKey is RXZZIIBJRGZMCN-CFXXXXGFSA-N. The full InChI is InChI=1S/C27H41N2O7P/c1-5-6-7-18-34-26(31)22(3)29-37(32,36-25-14-12-24(33-4)13-15-25)35-20-27(28,19-30)17-16-23-10-8-21(2)9-11-23/h8-15,22,30H,5-7,16-20,28H2,1-4H3,(H,29,32)/t22-,27?,37?/m0/s1.
What are the key properties of pentyl (2S)-2-[[[2-amino-2-(hydroxymethyl)-4-(4-methylphenyl)butoxy]-(4-methoxyphenoxy)phosphoryl]amino]propanoate?
pentyl (2S)-2-[[[2-amino-2-(hydroxymethyl)-4-(4-methylphenyl)butoxy]-(4-methoxyphenoxy)phosphoryl]amino]propanoate has a molecular weight of 536.61 g/mol, XLogP of 4.54, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (2S)-2-[[[2-amino-2-(hydroxymethyl)-4-(4-methylphenyl)butoxy]-(4-methoxyphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 138514999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).