(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid

C30H47NO10 — CID 66947702

IUPAC(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid
SMILESCCC(C)N[C@@](Cc1ccc(OC(=O)OC(C)(C)CC)c(OC(=O)OC(C)(C)CC)c1)(OC(=O)CC(C)C)C(=O)O
InChIInChI=1S/C30H47NO10/c1-11-20(6)31-30(25(33)34,39-24(32)16-19(4)5)18-21-14-15-22(37-26(35)40-28(7,8)12-2)23(17-21)38-27(36)41-29(9,10)13-3/h14-15,17,19-20,31H,11-13,16,18H2,1-10H3,(H,33,34)/t20?,30-/m0/s1
InChIKeyLZLKBLIPNIHPLW-QOWRFBDLSA-N
MW581.70 g/mol
LogP6.40
Rot. Bonds15

About (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid

(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid (PubChem CID 66947702) has the molecular formula C30H47NO10 and a molecular weight of 581.70 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid
PubChem CID66947702
Molecular FormulaC30H47NO10
Molecular Weight581.70 g/mol
Exact Mass581.32
IUPAC Name(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid
SMILESCCC(C)N[C@@](Cc1ccc(OC(=O)OC(C)(C)CC)c(OC(=O)OC(C)(C)CC)c1)(OC(=O)CC(C)C)C(=O)O
InChIInChI=1S/C30H47NO10/c1-11-20(6)31-30(25(33)34,39-24(32)16-19(4)5)18-21-14-15-22(37-26(35)40-28(7,8)12-2)23(17-21)38-27(36)41-29(9,10)13-3/h14-15,17,19-20,31H,11-13,16,18H2,1-10H3,(H,33,34)/t20?,30-/m0/s1
InChIKeyLZLKBLIPNIHPLW-QOWRFBDLSA-N
XLogP6.40
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-butanoyloxy-2-(butan-2-ylamino)propanoic acid
CID 66945317
(2S)-2-(butan-2-ylamino)-3-[3,4-di(propanoyloxy)phenyl]-2-(3-methylbutanoyloxy)propanoic acid
CID 66949502
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid
CID 66950086
(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid
CID 66950639
(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid
CID 66943101
(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-2-(butan-2-ylamino)-2-butoxycarbonyloxypropanoic acid
CID 66951714
(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid
CID 66951267
(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-methoxycarbonyloxypropanoic acid
CID 66949069
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid
CID 66948420
(2S)-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-2-butanoyloxy-2-(butan-2-ylamino)propanoic acid
CID 66951460
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-ethoxycarbonyloxypropanoic acid
CID 66950009
(2S)-2-butanoyloxy-2-(butan-2-ylamino)-3-(3,4-diacetyloxyphenyl)propanoic acid
CID 66951297

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid?
The IUPAC name of (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid (CID 66947702) is (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid?
The canonical SMILES for (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid is CCC(C)N[C@@](Cc1ccc(OC(=O)OC(C)(C)CC)c(OC(=O)OC(C)(C)CC)c1)(OC(=O)CC(C)C)C(=O)O.
What is the InChIKey of (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid?
The InChIKey is LZLKBLIPNIHPLW-QOWRFBDLSA-N. The full InChI is InChI=1S/C30H47NO10/c1-11-20(6)31-30(25(33)34,39-24(32)16-19(4)5)18-21-14-15-22(37-26(35)40-28(7,8)12-2)23(17-21)38-27(36)41-29(9,10)13-3/h14-15,17,19-20,31H,11-13,16,18H2,1-10H3,(H,33,34)/t20?,30-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid?
(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid has a molecular weight of 581.70 g/mol, XLogP of 6.40, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutanoyloxy)propanoic acid is sourced from PubChem (CID 66947702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).