(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxy-3-methylpentanoic acid

C32H49NO11 — CID 91596018

IUPAC(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxy-3-methylpentanoic acid
SMILESCCC(C)COC(=O)Oc1ccc(C[C@](N)(C(=O)O)[C@H](C)[C@H](C)OC(=O)OC2CCCCC2)cc1OC(=O)OCC(C)CC
InChIInChI=1S/C32H49NO11/c1-7-20(3)18-39-29(36)43-26-15-14-24(16-27(26)44-30(37)40-19-21(4)8-2)17-32(33,28(34)35)22(5)23(6)41-31(38)42-25-12-10-9-11-13-25/h14-16,20-23,25H,7-13,17-19,33H2,1-6H3,(H,34,35)/t20?,21?,22-,23+,32-/m1/s1
InChIKeyLUFGZYYQBNFQAP-OZIBFBAUSA-N
MW623.74 g/mol
LogP6.64
Rot. Bonds15

About (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxy-3-methylpentanoic acid

(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxy-3-methylpentanoic acid (PubChem CID 91596018) has the molecular formula C32H49NO11 and a molecular weight of 623.74 g/mol. Its IUPAC name is (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxy-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxy-3-methylpentanoic acid
PubChem CID91596018
Molecular FormulaC32H49NO11
Molecular Weight623.74 g/mol
Exact Mass623.33
IUPAC Name(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxy-3-methylpentanoic acid
SMILESCCC(C)COC(=O)Oc1ccc(C[C@](N)(C(=O)O)[C@H](C)[C@H](C)OC(=O)OC2CCCCC2)cc1OC(=O)OCC(C)CC
InChIInChI=1S/C32H49NO11/c1-7-20(3)18-39-29(36)43-26-15-14-24(16-27(26)44-30(37)40-19-21(4)8-2)17-32(33,28(34)35)22(5)23(6)41-31(38)42-25-12-10-9-11-13-25/h14-16,20-23,25H,7-13,17-19,33H2,1-6H3,(H,34,35)/t20?,21?,22-,23+,32-/m1/s1
InChIKeyLUFGZYYQBNFQAP-OZIBFBAUSA-N
XLogP6.64
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.74
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid
CID 66948291
(2R,3S,4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 91274078
(2R,3S,4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxy-3-methylpentanoic acid
CID 90904410
[(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]propanoate
CID 91533054
(4S)-2-amino-4-cyclohexyloxycarbonyloxy-2-[[3,4-di(hexanoyloxy)phenyl]methyl]pentanoic acid
CID 66947509
(2R,3S,4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 90951996
(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxypentanoic acid
CID 66945559
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate
CID 66949194
[4-[(2S)-2-amino-3-[(2S)-3-cyclohexyloxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 66952353
[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]propanoate
CID 66946506
[(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 90780838
(2S)-3-[3,4-bis(2-methylpentanoyloxy)phenyl]-2-cyclohexyloxycarbonyloxy-2-(propan-2-ylamino)propanoic acid
CID 66950126

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxy-3-methylpentanoic acid?
The IUPAC name of (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxy-3-methylpentanoic acid (CID 91596018) is (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxy-3-methylpentanoic acid.
What is the SMILES notation for (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxy-3-methylpentanoic acid?
The canonical SMILES for (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxy-3-methylpentanoic acid is CCC(C)COC(=O)Oc1ccc(C[C@](N)(C(=O)O)[C@H](C)[C@H](C)OC(=O)OC2CCCCC2)cc1OC(=O)OCC(C)CC.
What is the InChIKey of (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxy-3-methylpentanoic acid?
The InChIKey is LUFGZYYQBNFQAP-OZIBFBAUSA-N. The full InChI is InChI=1S/C32H49NO11/c1-7-20(3)18-39-29(36)43-26-15-14-24(16-27(26)44-30(37)40-19-21(4)8-2)17-32(33,28(34)35)22(5)23(6)41-31(38)42-25-12-10-9-11-13-25/h14-16,20-23,25H,7-13,17-19,33H2,1-6H3,(H,34,35)/t20?,21?,22-,23+,32-/m1/s1.
What are the key properties of (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxy-3-methylpentanoic acid?
(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxy-3-methylpentanoic acid has a molecular weight of 623.74 g/mol, XLogP of 6.64, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]methyl]-4-cyclohexyloxycarbonyloxy-3-methylpentanoic acid is sourced from PubChem (CID 91596018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).