(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid

C22H31NO9 — CID 66947468

IUPAC(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid
SMILESCCCC(=O)Oc1ccc(C(C(C)COC(=O)OC)[C@H](N)C(=O)O)cc1OC(=O)CCC
InChIInChI=1S/C22H31NO9/c1-5-7-17(24)31-15-10-9-14(11-16(15)32-18(25)8-6-2)19(20(23)21(26)27)13(3)12-30-22(28)29-4/h9-11,13,19-20H,5-8,12,23H2,1-4H3,(H,26,27)/t13?,19?,20-/m0/s1
InChIKeyRPOHNOXQQOEVQU-NVWHIDKOSA-N
MW453.49 g/mol
LogP3.01
Rot. Bonds12

About (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid

(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid (PubChem CID 66947468) has the molecular formula C22H31NO9 and a molecular weight of 453.49 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid
PubChem CID66947468
Molecular FormulaC22H31NO9
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC Name(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid
SMILESCCCC(=O)Oc1ccc(C(C(C)COC(=O)OC)[C@H](N)C(=O)O)cc1OC(=O)CCC
InChIInChI=1S/C22H31NO9/c1-5-7-17(24)31-15-10-9-14(11-16(15)32-18(25)8-6-2)19(20(23)21(26)27)13(3)12-30-22(28)29-4/h9-11,13,19-20H,5-8,12,23H2,1-4H3,(H,26,27)/t13?,19?,20-/m0/s1
InChIKeyRPOHNOXQQOEVQU-NVWHIDKOSA-N
XLogP3.01
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.01
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-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid
CID 66948141
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 66948262
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66942475
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
CID 66944723
(2S)-2-amino-5-butanoyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylpentanoic acid
CID 66943039
(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66944162
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66944799
(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-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid
CID 66950146
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)pentanoic acid
CID 66946447
(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(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
CID 66947029

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid (CID 66947468) is (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid is CCCC(=O)Oc1ccc(C(C(C)COC(=O)OC)[C@H](N)C(=O)O)cc1OC(=O)CCC.
What is the InChIKey of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid?
The InChIKey is RPOHNOXQQOEVQU-NVWHIDKOSA-N. The full InChI is InChI=1S/C22H31NO9/c1-5-7-17(24)31-15-10-9-14(11-16(15)32-18(25)8-6-2)19(20(23)21(26)27)13(3)12-30-22(28)29-4/h9-11,13,19-20H,5-8,12,23H2,1-4H3,(H,26,27)/t13?,19?,20-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid?
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid has a molecular weight of 453.49 g/mol, XLogP of 3.01, 12 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-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylpentanoic acid is sourced from PubChem (CID 66947468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).