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

C27H41NO8 — CID 66943801

IUPAC(4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-propanoyloxypentanoic acid
SMILESCCCC(C)C(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)CC)C(=O)O)cc1OC(=O)C(C)CCC
InChIInChI=1S/C27H41NO8/c1-7-10-17(4)24(30)35-21-13-12-20(14-22(21)36-25(31)18(5)11-8-2)16-27(28,26(32)33)15-19(6)34-23(29)9-3/h12-14,17-19H,7-11,15-16,28H2,1-6H3,(H,32,33)/t17?,18?,19-,27?/m0/s1
InChIKeySLBCRXOUIDKKMF-BHOXIDQHSA-N
MW507.62 g/mol
LogP4.43
Rot. Bonds15

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

(4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-propanoyloxypentanoic acid (PubChem CID 66943801) has the molecular formula C27H41NO8 and a molecular weight of 507.62 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-propanoyloxypentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-propanoyloxypentanoic acid
PubChem CID66943801
Molecular FormulaC27H41NO8
Molecular Weight507.62 g/mol
Exact Mass507.28
IUPAC Name(4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-propanoyloxypentanoic acid
SMILESCCCC(C)C(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)CC)C(=O)O)cc1OC(=O)C(C)CCC
InChIInChI=1S/C27H41NO8/c1-7-10-17(4)24(30)35-21-13-12-20(14-22(21)36-25(31)18(5)11-8-2)16-27(28,26(32)33)15-19(6)34-23(29)9-3/h12-14,17-19H,7-11,15-16,28H2,1-6H3,(H,32,33)/t17?,18?,19-,27?/m0/s1
InChIKeySLBCRXOUIDKKMF-BHOXIDQHSA-N
XLogP4.43
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-propanoyloxypentanoic 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(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
CID 66944269
(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
CID 66943590
(4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949307
(4S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
CID 66947362
(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-pentanoyloxypentanoic acid
CID 66944272
methyl (2S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 66949394
methyl (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 90824484
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66949881
methyl (4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-4-propanoyloxypentanoate
CID 90735329
(4S)-2-amino-2-[[3,4-bis(2-methylpropanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66949404
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66949904
(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoic acid
CID 66947238

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-propanoyloxypentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-propanoyloxypentanoic acid (CID 66943801) is (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-propanoyloxypentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-propanoyloxypentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-propanoyloxypentanoic acid is CCCC(C)C(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)CC)C(=O)O)cc1OC(=O)C(C)CCC.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-propanoyloxypentanoic acid?
The InChIKey is SLBCRXOUIDKKMF-BHOXIDQHSA-N. The full InChI is InChI=1S/C27H41NO8/c1-7-10-17(4)24(30)35-21-13-12-20(14-22(21)36-25(31)18(5)11-8-2)16-27(28,26(32)33)15-19(6)34-23(29)9-3/h12-14,17-19H,7-11,15-16,28H2,1-6H3,(H,32,33)/t17?,18?,19-,27?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-propanoyloxypentanoic acid?
(4S)-2-amino-2-[[3,4-bis(2-methylpentanoyloxy)phenyl]methyl]-4-propanoyloxypentanoic acid has a molecular weight of 507.62 g/mol, XLogP of 4.43, 15 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(2-methylpentanoyloxy)phenyl]methyl]-4-propanoyloxypentanoic acid is sourced from PubChem (CID 66943801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).