[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate

C29H45NO9 — CID 91151456

IUPAC[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)OC(C)CCC)cc1OC(=O)CCCC
InChIInChI=1S/C29H45NO9/c1-7-10-13-26(31)38-24-16-15-22(18-25(24)39-27(32)14-11-8-2)17-23(30)28(33)36-20(5)21(6)37-29(34)35-19(4)12-9-3/h15-16,18-21,23H,7-14,17,30H2,1-6H3/t19?,20-,21-,23-/m0/s1
InChIKeyUGQDSCMGGDNHDJ-AZJXCBEJSA-N
MW551.68 g/mol
LogP5.41
Rot. Bonds17

About [4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate

[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate (PubChem CID 91151456) has the molecular formula C29H45NO9 and a molecular weight of 551.68 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
PubChem CID91151456
Molecular FormulaC29H45NO9
Molecular Weight551.68 g/mol
Exact Mass551.31
IUPAC Name[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)OC(C)CCC)cc1OC(=O)CCCC
InChIInChI=1S/C29H45NO9/c1-7-10-13-26(31)38-24-16-15-22(18-25(24)39-27(32)14-11-8-2)17-23(30)28(33)36-20(5)21(6)37-29(34)35-19(4)12-9-3/h15-16,18-21,23H,7-14,17,30H2,1-6H3/t19?,20-,21-,23-/m0/s1
InChIKeyUGQDSCMGGDNHDJ-AZJXCBEJSA-N
XLogP5.41
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate with MolForge

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Related Compounds

[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentanoyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 91126721
[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90937282
[4-[(2S)-3-[(2S)-3-acetyloxybutan-2-yl]oxy-2-amino-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
CID 66950946
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentan-2-yloxycarbonyloxypropoxy]propyl]-2-hexanoyloxyphenyl] hexanoate
CID 91201226
[(2S,3S)-3-ethoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90773664
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(pentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] 4-methylpentanoate
CID 91302426
[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]propanoate
CID 90798955
[4-[(2S)-2-amino-3-oxo-3-propan-2-yloxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 85471444
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] pentanoate
CID 90973070
[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-propanoyloxybutan-2-yl]oxypropyl]-2-hexanoyloxyphenyl] hexanoate
CID 91281234
[(2S,3S)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate
CID 90794342
[(2S,3S)-3-(2-methylbutoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]propanoate
CID 91203159

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate?
The IUPAC name of [4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate (CID 91151456) is [4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate.
What is the SMILES notation for [4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate?
The canonical SMILES for [4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate is CCCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)OC(C)CCC)cc1OC(=O)CCCC.
What is the InChIKey of [4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate?
The InChIKey is UGQDSCMGGDNHDJ-AZJXCBEJSA-N. The full InChI is InChI=1S/C29H45NO9/c1-7-10-13-26(31)38-24-16-15-22(18-25(24)39-27(32)14-11-8-2)17-23(30)28(33)36-20(5)21(6)37-29(34)35-19(4)12-9-3/h15-16,18-21,23H,7-14,17,30H2,1-6H3/t19?,20-,21-,23-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate?
[4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate has a molecular weight of 551.68 g/mol, XLogP of 5.41, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-oxo-3-[(2S,3S)-3-pentan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-pentanoyloxyphenyl] pentanoate is sourced from PubChem (CID 91151456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).