(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid

C31H49NO10 — CID 91253491

IUPAC(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid
SMILESCCCCCC(=O)O[C@@H](C)[C@@H](C)[C@](N)(Cc1ccc(OC(=O)OC(C)(C)CC)c(OC(=O)OC(C)(C)CC)c1)C(=O)O
InChIInChI=1S/C31H49NO10/c1-10-13-14-15-25(33)38-21(5)20(4)31(32,26(34)35)19-22-16-17-23(39-27(36)41-29(6,7)11-2)24(18-22)40-28(37)42-30(8,9)12-3/h16-18,20-21H,10-15,19,32H2,1-9H3,(H,34,35)/t20-,21+,31-/m1/s1
InChIKeyGKFGJUCQRDTQFW-HSNRCERBSA-N
MW595.73 g/mol
LogP6.57
Rot. Bonds16

About (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid

(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid (PubChem CID 91253491) has the molecular formula C31H49NO10 and a molecular weight of 595.73 g/mol. Its IUPAC name is (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid
PubChem CID91253491
Molecular FormulaC31H49NO10
Molecular Weight595.73 g/mol
Exact Mass595.34
IUPAC Name(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid
SMILESCCCCCC(=O)O[C@@H](C)[C@@H](C)[C@](N)(Cc1ccc(OC(=O)OC(C)(C)CC)c(OC(=O)OC(C)(C)CC)c1)C(=O)O
InChIInChI=1S/C31H49NO10/c1-10-13-14-15-25(33)38-21(5)20(4)31(32,26(34)35)19-22-16-17-23(39-27(36)41-29(6,7)11-2)24(18-22)40-28(37)42-30(8,9)12-3/h16-18,20-21H,10-15,19,32H2,1-9H3,(H,34,35)/t20-,21+,31-/m1/s1
InChIKeyGKFGJUCQRDTQFW-HSNRCERBSA-N
XLogP6.57
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.73
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutanoyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid
CID 91573458
(2R,3S,4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 90951996
(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-hexanoyloxypropylamino)propanoic acid
CID 66946680
(2R,3S,4S)-2-amino-2-[[3,4-di(propanoyloxy)phenyl]methyl]-4-ethoxycarbonyloxy-3-methylpentanoic acid
CID 90904410
(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid
CID 66947733
(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxyhexanoic acid
CID 66951398
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropan-2-yl] pentanoate
CID 91422676
(2R,3S,4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
CID 91274078
(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-5-pentanoyloxyhexanoic acid
CID 66951068
methyl (2S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-pentanoyloxybutanoate
CID 66946817
(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid
CID 66943101
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
CID 66946926

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid?
The IUPAC name of (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid (CID 91253491) is (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid.
What is the SMILES notation for (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid?
The canonical SMILES for (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid is CCCCCC(=O)O[C@@H](C)[C@@H](C)[C@](N)(Cc1ccc(OC(=O)OC(C)(C)CC)c(OC(=O)OC(C)(C)CC)c1)C(=O)O.
What is the InChIKey of (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid?
The InChIKey is GKFGJUCQRDTQFW-HSNRCERBSA-N. The full InChI is InChI=1S/C31H49NO10/c1-10-13-14-15-25(33)38-21(5)20(4)31(32,26(34)35)19-22-16-17-23(39-27(36)41-29(6,7)11-2)24(18-22)40-28(37)42-30(8,9)12-3/h16-18,20-21H,10-15,19,32H2,1-9H3,(H,34,35)/t20-,21+,31-/m1/s1.
What are the key properties of (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid?
(2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid has a molecular weight of 595.73 g/mol, XLogP of 6.57, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2-amino-2-[[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-hexanoyloxy-3-methylpentanoic acid is sourced from PubChem (CID 91253491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).