(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid

C27H41NO11 — CID 66947029

IUPAC(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
SMILESCCCCOC(=O)OCC(C)C(c1ccc(OC(=O)OCCCC)c(OC(=O)OCCCC)c1)[C@H](N)C(=O)O
InChIInChI=1S/C27H41NO11/c1-5-8-13-34-25(31)37-17-18(4)22(23(28)24(29)30)19-11-12-20(38-26(32)35-14-9-6-2)21(16-19)39-27(33)36-15-10-7-3/h11-12,16,18,22-23H,5-10,13-15,17,28H2,1-4H3,(H,29,30)/t18?,22?,23-/m0/s1
InChIKeyZGRUFFOJVOKYQT-CKRJSAQMSA-N
MW555.62 g/mol
LogP5.40
Rot. Bonds17

About (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid

(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid (PubChem CID 66947029) has the molecular formula C27H41NO11 and a molecular weight of 555.62 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
PubChem CID66947029
Molecular FormulaC27H41NO11
Molecular Weight555.62 g/mol
Exact Mass555.27
IUPAC Name(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
SMILESCCCCOC(=O)OCC(C)C(c1ccc(OC(=O)OCCCC)c(OC(=O)OCCCC)c1)[C@H](N)C(=O)O
InChIInChI=1S/C27H41NO11/c1-5-8-13-34-25(31)37-17-18(4)22(23(28)24(29)30)19-11-12-20(38-26(32)35-14-9-6-2)21(16-19)39-27(33)36-15-10-7-3/h11-12,16,18,22-23H,5-10,13-15,17,28H2,1-4H3,(H,29,30)/t18?,22?,23-/m0/s1
InChIKeyZGRUFFOJVOKYQT-CKRJSAQMSA-N
XLogP5.40
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500555.62
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
CID 66943397
(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid
CID 66943957
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid
CID 66946957
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid
CID 66946248
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-4-methyl-5-propoxycarbonyloxypentanoic acid
CID 66948141
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-cyclohexyloxycarbonyloxy-4-methylpentanoic acid
CID 66944971
(2S)-2-amino-3-[3,4-bis(propoxycarbonyloxy)phenyl]-5-butanoyloxy-4-methylpentanoic acid
CID 66944799
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66947873
(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(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944512
(2S)-5-acetyloxy-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-4-methylpentanoic acid
CID 66944960
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxy-4-methylpentanoic acid
CID 66947711

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid (CID 66947029) is (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid is CCCCOC(=O)OCC(C)C(c1ccc(OC(=O)OCCCC)c(OC(=O)OCCCC)c1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid?
The InChIKey is ZGRUFFOJVOKYQT-CKRJSAQMSA-N. The full InChI is InChI=1S/C27H41NO11/c1-5-8-13-34-25(31)37-17-18(4)22(23(28)24(29)30)19-11-12-20(38-26(32)35-14-9-6-2)21(16-19)39-27(33)36-15-10-7-3/h11-12,16,18,22-23H,5-10,13-15,17,28H2,1-4H3,(H,29,30)/t18?,22?,23-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid?
(2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid has a molecular weight of 555.62 g/mol, XLogP of 5.40, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis(butoxycarbonyloxy)phenyl]-5-butoxycarbonyloxy-4-methylpentanoic acid is sourced from PubChem (CID 66947029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).