(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid

C30H47NO8 — CID 66947665

IUPAC(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid
SMILESCC(C)CCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)C(C)C(C)C)C(=O)O)cc1OC(=O)CCC(C)C
InChIInChI=1S/C30H47NO8/c1-18(2)9-13-27(32)38-25-12-11-23(16-26(25)39-28(33)14-10-19(3)4)15-24(29(34)35)31-17-21(7)37-30(36)22(8)20(5)6/h11-12,16,18-22,24,31H,9-10,13-15,17H2,1-8H3,(H,34,35)/t21?,22?,24-/m0/s1
InChIKeyNDXDXMYWTYQTCB-IWAAJCSBSA-N
MW549.71 g/mol
LogP5.18
Rot. Bonds17

About (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid

(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid (PubChem CID 66947665) has the molecular formula C30H47NO8 and a molecular weight of 549.71 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid
PubChem CID66947665
Molecular FormulaC30H47NO8
Molecular Weight549.71 g/mol
Exact Mass549.33
IUPAC Name(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid
SMILESCC(C)CCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)C(C)C(C)C)C(=O)O)cc1OC(=O)CCC(C)C
InChIInChI=1S/C30H47NO8/c1-18(2)9-13-27(32)38-25-12-11-23(16-26(25)39-28(33)14-10-19(3)4)15-24(29(34)35)31-17-21(7)37-30(36)22(8)20(5)6/h11-12,16,18-22,24,31H,9-10,13-15,17H2,1-8H3,(H,34,35)/t21?,22?,24-/m0/s1
InChIKeyNDXDXMYWTYQTCB-IWAAJCSBSA-N
XLogP5.18
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid
CID 66946101
(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-(2-pentanoyloxypropylamino)propanoic acid
CID 66949275
(2S)-3-[3,4-di(butanoyloxy)phenyl]-2-[2-(3-methylbutoxycarbonyloxy)propylamino]propanoic acid
CID 66948941
(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-2-[2-(3-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid
CID 66949381
(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid
CID 66947755
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66943798
(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid
CID 66944148
(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66949211
(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid
CID 66943515
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66947967
[4-[(2S)-2-amino-3-[(2S)-3-(2,3-dimethylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 66950073
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-butanoyloxypropylamino)propanoic acid
CID 66943917

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid (CID 66947665) is (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid is CC(C)CCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)C(C)C(C)C)C(=O)O)cc1OC(=O)CCC(C)C.
What is the InChIKey of (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid?
The InChIKey is NDXDXMYWTYQTCB-IWAAJCSBSA-N. The full InChI is InChI=1S/C30H47NO8/c1-18(2)9-13-27(32)38-25-12-11-23(16-26(25)39-28(33)14-10-19(3)4)15-24(29(34)35)31-17-21(7)37-30(36)22(8)20(5)6/h11-12,16,18-22,24,31H,9-10,13-15,17H2,1-8H3,(H,34,35)/t21?,22?,24-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid?
(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid has a molecular weight of 549.71 g/mol, XLogP of 5.18, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid is sourced from PubChem (CID 66947665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).