(4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid

C28H43NO9 — CID 66947617

IUPAC(4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
SMILESCCC(C)C(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC(C)(C)CC)C(=O)O)cc1OC(=O)C(C)CC
InChIInChI=1S/C28H43NO9/c1-9-17(4)23(30)36-21-13-12-20(14-22(21)37-24(31)18(5)10-2)16-28(29,25(32)33)15-19(6)35-26(34)38-27(7,8)11-3/h12-14,17-19H,9-11,15-16,29H2,1-8H3,(H,32,33)/t17?,18?,19-,28?/m0/s1
InChIKeyHCBXFGSGGXCHKL-LAIARMSISA-N
MW537.65 g/mol
LogP5.03
Rot. Bonds14

About (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid

(4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid (PubChem CID 66947617) has the molecular formula C28H43NO9 and a molecular weight of 537.65 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
PubChem CID66947617
Molecular FormulaC28H43NO9
Molecular Weight537.65 g/mol
Exact Mass537.29
IUPAC Name(4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
SMILESCCC(C)C(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC(C)(C)CC)C(=O)O)cc1OC(=O)C(C)CC
InChIInChI=1S/C28H43NO9/c1-9-17(4)23(30)36-21-13-12-20(14-22(21)37-24(31)18(5)10-2)16-28(29,25(32)33)15-19(6)35-26(34)38-27(7,8)11-3/h12-14,17-19H,9-11,15-16,29H2,1-8H3,(H,32,33)/t17?,18?,19-,28?/m0/s1
InChIKeyHCBXFGSGGXCHKL-LAIARMSISA-N
XLogP5.03
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-2-[(3,4-diacetyloxyphenyl)methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66944826
methyl (4S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxypentanoate
CID 66951310
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid
CID 66948696
(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949404
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2-methylbutan-2-yloxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 91238642
(4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66948113
(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949307
(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(2-methylpentanoyloxy)phenyl]methyl]-4-propanoyloxypentanoic acid
CID 66943801
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid
CID 66947448
(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylbutanoyloxy)pentanoic acid
CID 66943431
(4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944328

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid (CID 66947617) is (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid is CCC(C)C(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC(C)(C)CC)C(=O)O)cc1OC(=O)C(C)CC.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid?
The InChIKey is HCBXFGSGGXCHKL-LAIARMSISA-N. The full InChI is InChI=1S/C28H43NO9/c1-9-17(4)23(30)36-21-13-12-20(14-22(21)37-24(31)18(5)10-2)16-28(29,25(32)33)15-19(6)35-26(34)38-27(7,8)11-3/h12-14,17-19H,9-11,15-16,29H2,1-8H3,(H,32,33)/t17?,18?,19-,28?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid?
(4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid has a molecular weight of 537.65 g/mol, XLogP of 5.03, 14 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(2-methylbutanoyloxy)phenyl]methyl]-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid is sourced from PubChem (CID 66947617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).