(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid

C28H43NO9 — CID 66947873

IUPAC(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid
SMILESCC(C)CCOC(=O)OCC(C)C(c1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C28H43NO9/c1-16(2)10-11-35-28(34)36-15-19(7)25(26(29)27(32)33)20-8-9-21(37-23(30)12-17(3)4)22(14-20)38-24(31)13-18(5)6/h8-9,14,16-19,25-26H,10-13,15,29H2,1-7H3,(H,32,33)/t19?,25?,26-/m0/s1
InChIKeyMCKNIESVIPCHQN-HKNHYEJBSA-N
MW537.65 g/mol
LogP4.92
Rot. Bonds15

About (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid

(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid (PubChem CID 66947873) has the molecular formula C28H43NO9 and a molecular weight of 537.65 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid
PubChem CID66947873
Molecular FormulaC28H43NO9
Molecular Weight537.65 g/mol
Exact Mass537.29
IUPAC Name(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid
SMILESCC(C)CCOC(=O)OCC(C)C(c1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)[C@H](N)C(=O)O
InChIInChI=1S/C28H43NO9/c1-16(2)10-11-35-28(34)36-15-19(7)25(26(29)27(32)33)20-8-9-21(37-23(30)12-17(3)4)22(14-20)38-24(31)13-18(5)6/h8-9,14,16-19,25-26H,10-13,15,29H2,1-7H3,(H,32,33)/t19?,25?,26-/m0/s1
InChIKeyMCKNIESVIPCHQN-HKNHYEJBSA-N
XLogP4.92
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 54.92
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

(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66945679
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944512
(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66942968
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66947528
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944627
(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
CID 66947029
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid
CID 66948141
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66947152
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid
CID 66946759
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylpentanoyloxy)pentanoic acid
CID 66942648
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66943525
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66944799

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid (CID 66947873) is (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid is CC(C)CCOC(=O)OCC(C)C(c1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid?
The InChIKey is MCKNIESVIPCHQN-HKNHYEJBSA-N. The full InChI is InChI=1S/C28H43NO9/c1-16(2)10-11-35-28(34)36-15-19(7)25(26(29)27(32)33)20-8-9-21(37-23(30)12-17(3)4)22(14-20)38-24(31)13-18(5)6/h8-9,14,16-19,25-26H,10-13,15,29H2,1-7H3,(H,32,33)/t19?,25?,26-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid?
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid has a molecular weight of 537.65 g/mol, XLogP of 4.92, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid is sourced from PubChem (CID 66947873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).