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

C30H47NO11 — CID 66944747

IUPAC(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid
SMILESCCCCCOC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OCCC(C)C)C(=O)O)cc1OC(=O)OCCCCC
InChIInChI=1S/C30H47NO11/c1-6-8-10-15-37-28(35)41-24-13-12-23(18-25(24)42-29(36)38-16-11-9-7-2)20-30(31,26(32)33)19-22(5)40-27(34)39-17-14-21(3)4/h12-13,18,21-22H,6-11,14-17,19-20,31H2,1-5H3,(H,32,33)/t22-,30?/m0/s1
InChIKeyZZJKMAPLAQOUNH-VUUJKMBOSA-N
MW597.70 g/mol
LogP6.40
Rot. Bonds19

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

(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid (PubChem CID 66944747) has the molecular formula C30H47NO11 and a molecular weight of 597.70 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid
PubChem CID66944747
Molecular FormulaC30H47NO11
Molecular Weight597.70 g/mol
Exact Mass597.31
IUPAC Name(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid
SMILESCCCCCOC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OCCC(C)C)C(=O)O)cc1OC(=O)OCCCCC
InChIInChI=1S/C30H47NO11/c1-6-8-10-15-37-28(35)41-24-13-12-23(18-25(24)42-29(36)38-16-11-9-7-2)20-30(31,26(32)33)19-22(5)40-27(34)39-17-14-21(3)4/h12-13,18,21-22H,6-11,14-17,19-20,31H2,1-5H3,(H,32,33)/t22-,30?/m0/s1
InChIKeyZZJKMAPLAQOUNH-VUUJKMBOSA-N
XLogP6.40
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.70
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
CID 66950271
(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[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66948883
(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(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
CID 66951468
(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66947929
(2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid
CID 68795083
(4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid
CID 66948989
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66945747
(4S)-2-amino-2-[[3,4-bis(4-methylpentanoyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66943928
(4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944328
(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66948016

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid?
The IUPAC name of (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid (CID 66944747) is (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid.
What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid?
The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid is CCCCCOC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OCCC(C)C)C(=O)O)cc1OC(=O)OCCCCC.
What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid?
The InChIKey is ZZJKMAPLAQOUNH-VUUJKMBOSA-N. The full InChI is InChI=1S/C30H47NO11/c1-6-8-10-15-37-28(35)41-24-13-12-23(18-25(24)42-29(36)38-16-11-9-7-2)20-30(31,26(32)33)19-22(5)40-27(34)39-17-14-21(3)4/h12-13,18,21-22H,6-11,14-17,19-20,31H2,1-5H3,(H,32,33)/t22-,30?/m0/s1.
What are the key properties of (4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid?
(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid has a molecular weight of 597.70 g/mol, XLogP of 6.40, 19 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(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid is sourced from PubChem (CID 66944747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).