(4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid

C28H43NO9 — CID 66951468

IUPAC(4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
SMILESCCCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C28H43NO9/c1-9-10-11-14-35-25(34)36-18(2)16-28(29,22(30)31)17-19-12-13-20(37-23(32)26(3,4)5)21(15-19)38-24(33)27(6,7)8/h12-13,15,18H,9-11,14,16-17,29H2,1-8H3,(H,30,31)/t18-,28?/m0/s1
InChIKeyXPQWKRQVNVAMFX-BVFFRPSBSA-N
MW537.65 g/mol
LogP5.04
Rot. Bonds12

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

(4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid (PubChem CID 66951468) has the molecular formula C28H43NO9 and a molecular weight of 537.65 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
PubChem CID66951468
Molecular FormulaC28H43NO9
Molecular Weight537.65 g/mol
Exact Mass537.29
IUPAC Name(4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
SMILESCCCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C28H43NO9/c1-9-10-11-14-35-25(34)36-18(2)16-28(29,22(30)31)17-19-12-13-20(37-23(32)26(3,4)5)21(15-19)38-24(33)27(6,7)8/h12-13,15,18H,9-11,14,16-17,29H2,1-8H3,(H,30,31)/t18-,28?/m0/s1
InChIKeyXPQWKRQVNVAMFX-BVFFRPSBSA-N
XLogP5.04
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66944747
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
CID 66950271
(4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid
CID 66948989
(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66947929
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butoxycarbonyloxypentanoic acid
CID 66949370
methyl (4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate
CID 66950423
(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)pentanoic acid
CID 68767383
(4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxypentanoic acid
CID 66949801
(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66948016
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66945747
(2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid
CID 68795083
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-butan-2-yloxycarbonyloxypentanoic acid
CID 66948696

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid (CID 66951468) is (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid is CCCCCOC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)C(=O)O.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid?
The InChIKey is XPQWKRQVNVAMFX-BVFFRPSBSA-N. The full InChI is InChI=1S/C28H43NO9/c1-9-10-11-14-35-25(34)36-18(2)16-28(29,22(30)31)17-19-12-13-20(37-23(32)26(3,4)5)21(15-19)38-24(33)27(6,7)8/h12-13,15,18H,9-11,14,16-17,29H2,1-8H3,(H,30,31)/t18-,28?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid?
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid has a molecular weight of 537.65 g/mol, XLogP of 5.04, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid is sourced from PubChem (CID 66951468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).