(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylhexanoic acid

C31H49NO9 — CID 66949991

IUPAC(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylhexanoic acid
SMILESCC(C)CCC(=O)Oc1ccc(C(C(C)C(C)OC(=O)OCC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)CCC(C)C
InChIInChI=1S/C31H49NO9/c1-18(2)10-14-25(33)40-23-13-12-22(16-24(23)41-26(34)15-11-19(3)4)27(28(32)29(35)36)20(5)21(6)39-30(37)38-17-31(7,8)9/h12-13,16,18-21,27-28H,10-11,14-15,17,32H2,1-9H3,(H,35,36)/t20?,21?,27?,28-/m0/s1
InChIKeyJTOWBNDCSKHCAW-YXHBXGEOSA-N
MW579.73 g/mol
LogP6.09
Rot. Bonds15

About (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylhexanoic acid

(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylhexanoic acid (PubChem CID 66949991) has the molecular formula C31H49NO9 and a molecular weight of 579.73 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylhexanoic acid
PubChem CID66949991
Molecular FormulaC31H49NO9
Molecular Weight579.73 g/mol
Exact Mass579.34
IUPAC Name(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylhexanoic acid
SMILESCC(C)CCC(=O)Oc1ccc(C(C(C)C(C)OC(=O)OCC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)CCC(C)C
InChIInChI=1S/C31H49NO9/c1-18(2)10-14-25(33)40-23-13-12-22(16-24(23)41-26(34)15-11-19(3)4)27(28(32)29(35)36)20(5)21(6)39-30(37)38-17-31(7,8)9/h12-13,16,18-21,27-28H,10-11,14-15,17,32H2,1-9H3,(H,35,36)/t20?,21?,27?,28-/m0/s1
InChIKeyJTOWBNDCSKHCAW-YXHBXGEOSA-N
XLogP6.09
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylhexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
CID 66952000
(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
CID 66948977
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid
CID 66949481
(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(3-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
CID 66951778
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
CID 66946143
(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylhexanoic acid
CID 66952062
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
CID 66947004
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-hexanoyloxy-4-methylhexanoic acid
CID 66946246
(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxyhexanoic acid
CID 66950779
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-methoxycarbonyloxy-4-methylhexanoic acid
CID 66950146
(2S)-2-amino-5-butoxycarbonyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylhexanoic acid
CID 66950957

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylhexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylhexanoic acid (CID 66949991) is (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylhexanoic acid is CC(C)CCC(=O)Oc1ccc(C(C(C)C(C)OC(=O)OCC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)CCC(C)C.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylhexanoic acid?
The InChIKey is JTOWBNDCSKHCAW-YXHBXGEOSA-N. The full InChI is InChI=1S/C31H49NO9/c1-18(2)10-14-25(33)40-23-13-12-22(16-24(23)41-26(34)15-11-19(3)4)27(28(32)29(35)36)20(5)21(6)39-30(37)38-17-31(7,8)9/h12-13,16,18-21,27-28H,10-11,14-15,17,32H2,1-9H3,(H,35,36)/t20?,21?,27?,28-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylhexanoic acid?
(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylhexanoic acid has a molecular weight of 579.73 g/mol, XLogP of 6.09, 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(4-methylpentanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylhexanoic acid is sourced from PubChem (CID 66949991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).