(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid

C31H47NO9 — CID 66945559

IUPAC(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid
SMILESCC(C)CCC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC2CCCCC2)C(=O)O)cc1OC(=O)CCC(C)C
InChIInChI=1S/C31H47NO9/c1-20(2)11-15-27(33)40-25-14-13-23(17-26(25)41-28(34)16-12-21(3)4)19-31(32,29(35)36)18-22(5)38-30(37)39-24-9-7-6-8-10-24/h13-14,17,20-22,24H,6-12,15-16,18-19,32H2,1-5H3,(H,35,36)/t22-,31?/m0/s1
InChIKeyGBSITJNULASTPH-DEUJGTPJSA-N
MW577.72 g/mol
LogP5.96
Rot. Bonds15

About (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid

(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid (PubChem CID 66945559) has the molecular formula C31H47NO9 and a molecular weight of 577.72 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid
PubChem CID66945559
Molecular FormulaC31H47NO9
Molecular Weight577.72 g/mol
Exact Mass577.33
IUPAC Name(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid
SMILESCC(C)CCC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC2CCCCC2)C(=O)O)cc1OC(=O)CCC(C)C
InChIInChI=1S/C31H47NO9/c1-20(2)11-15-27(33)40-25-14-13-23(17-26(25)41-28(34)16-12-21(3)4)19-31(32,29(35)36)18-22(5)38-30(37)39-24-9-7-6-8-10-24/h13-14,17,20-22,24H,6-12,15-16,18-19,32H2,1-5H3,(H,35,36)/t22-,31?/m0/s1
InChIKeyGBSITJNULASTPH-DEUJGTPJSA-N
XLogP5.96
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-2-amino-4-cyclohexyloxycarbonyloxy-2-[[3,4-di(hexanoyloxy)phenyl]methyl]pentanoic acid
CID 66947509
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid
CID 66948291
(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66943928
(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoic acid
CID 66947238
(4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoic acid
CID 66944101
(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoic acid
CID 66947401
(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-cyclohexyloxycarbonyloxy-2-(propan-2-ylamino)propanoic acid
CID 66948318
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid
CID 66947384
(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propan-2-yloxycarbonyloxypentanoic acid
CID 66945049
(4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944176
methyl (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoate
CID 66950398
(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949307

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid (CID 66945559) is (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid is CC(C)CCC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC2CCCCC2)C(=O)O)cc1OC(=O)CCC(C)C.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid?
The InChIKey is GBSITJNULASTPH-DEUJGTPJSA-N. The full InChI is InChI=1S/C31H47NO9/c1-20(2)11-15-27(33)40-25-14-13-23(17-26(25)41-28(34)16-12-21(3)4)19-31(32,29(35)36)18-22(5)38-30(37)39-24-9-7-6-8-10-24/h13-14,17,20-22,24H,6-12,15-16,18-19,32H2,1-5H3,(H,35,36)/t22-,31?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid?
(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid has a molecular weight of 577.72 g/mol, XLogP of 5.96, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid is sourced from PubChem (CID 66945559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).