(4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoic acid

C28H43NO11 — CID 66948113

IUPAC(4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoic acid
SMILESCCC(C)COC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)C(=O)O
InChIInChI=1S/C28H43NO11/c1-10-17(2)16-35-23(32)36-18(3)14-28(29,22(30)31)15-19-11-12-20(37-24(33)39-26(4,5)6)21(13-19)38-25(34)40-27(7,8)9/h11-13,17-18H,10,14-16,29H2,1-9H3,(H,30,31)/t17?,18-,28?/m0/s1
InChIKeyJDMMCVDQYNLQCX-PBRZOGGKSA-N
MW569.65 g/mol
LogP5.62
Rot. Bonds11

About (4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoic acid

(4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoic acid (PubChem CID 66948113) has the molecular formula C28H43NO11 and a molecular weight of 569.65 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoic acid
PubChem CID66948113
Molecular FormulaC28H43NO11
Molecular Weight569.65 g/mol
Exact Mass569.28
IUPAC Name(4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoic acid
SMILESCCC(C)COC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)C(=O)O
InChIInChI=1S/C28H43NO11/c1-10-17(2)16-35-23(32)36-18(3)14-28(29,22(30)31)15-19-11-12-20(37-24(33)39-26(4,5)6)21(13-19)38-25(34)40-27(7,8)9/h11-13,17-18H,10,14-16,29H2,1-9H3,(H,30,31)/t17?,18-,28?/m0/s1
InChIKeyJDMMCVDQYNLQCX-PBRZOGGKSA-N
XLogP5.62
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66948883
(4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoic acid
CID 66944101
(4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid
CID 66947993
(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(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66948462
(4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66947189
(4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid
CID 66948478
(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propan-2-yloxycarbonyloxypentanoic acid
CID 66945049
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66945747
(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66948016
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butoxycarbonyloxypentanoic acid
CID 66949370
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
CID 66950271

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoic acid (CID 66948113) is (4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoic acid is CCC(C)COC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)C(=O)O.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoic acid?
The InChIKey is JDMMCVDQYNLQCX-PBRZOGGKSA-N. The full InChI is InChI=1S/C28H43NO11/c1-10-17(2)16-35-23(32)36-18(3)14-28(29,22(30)31)15-19-11-12-20(37-24(33)39-26(4,5)6)21(13-19)38-25(34)40-27(7,8)9/h11-13,17-18H,10,14-16,29H2,1-9H3,(H,30,31)/t17?,18-,28?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoic acid?
(4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoic acid has a molecular weight of 569.65 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-2-[[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(2-methylbutoxycarbonyloxy)pentanoic acid is sourced from PubChem (CID 66948113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).