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

C30H47NO8 — CID 66947401

IUPAC(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoic acid
SMILESCCC(C)CC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1)C(=O)O
InChIInChI=1S/C30H47NO8/c1-8-21(6)15-28(34)37-22(7)17-30(31,29(35)36)18-23-11-12-24(38-26(32)13-9-19(2)3)25(16-23)39-27(33)14-10-20(4)5/h11-12,16,19-22H,8-10,13-15,17-18,31H2,1-7H3,(H,35,36)/t21?,22-,30?/m0/s1
InChIKeyIXYGFEDCONNYJX-YLVHXASLSA-N
MW549.71 g/mol
LogP5.45
Rot. Bonds17

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

(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoic acid (PubChem CID 66947401) has the molecular formula C30H47NO8 and a molecular weight of 549.71 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoic acid
PubChem CID66947401
Molecular FormulaC30H47NO8
Molecular Weight549.71 g/mol
Exact Mass549.33
IUPAC Name(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoic acid
SMILESCCC(C)CC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1)C(=O)O
InChIInChI=1S/C30H47NO8/c1-8-21(6)15-28(34)37-22(7)17-30(31,29(35)36)18-23-11-12-24(38-26(32)13-9-19(2)3)25(16-23)39-27(33)14-10-20(4)5/h11-12,16,19-22H,8-10,13-15,17-18,31H2,1-7H3,(H,35,36)/t21?,22-,30?/m0/s1
InChIKeyIXYGFEDCONNYJX-YLVHXASLSA-N
XLogP5.45
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 55.45
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

(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66949904
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid
CID 66947448
(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66943928
(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoic acid
CID 66947238
(4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoic acid
CID 66944101
methyl (2S)-2-amino-2-[[3,4-di(pentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
CID 66951984
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butoxycarbonyloxypentanoic acid
CID 66949370
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
CID 66949882
methyl (2S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate
CID 66951410
methyl (2S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate
CID 66947001
(2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid
CID 68795083
methyl (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoate
CID 91392086

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoic acid (CID 66947401) is (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoic acid is CCC(C)CC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1)C(=O)O.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoic acid?
The InChIKey is IXYGFEDCONNYJX-YLVHXASLSA-N. The full InChI is InChI=1S/C30H47NO8/c1-8-21(6)15-28(34)37-22(7)17-30(31,29(35)36)18-23-11-12-24(38-26(32)13-9-19(2)3)25(16-23)39-27(33)14-10-20(4)5/h11-12,16,19-22H,8-10,13-15,17-18,31H2,1-7H3,(H,35,36)/t21?,22-,30?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoic acid?
(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoic acid has a molecular weight of 549.71 g/mol, XLogP of 5.45, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-(3-methylpentanoyloxy)pentanoic acid is sourced from PubChem (CID 66947401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).