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

C27H41NO10 — CID 68795083

IUPAC(2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid
SMILESCCCCOC(=O)Oc1ccc(C[C@](N)(C[C@H](C)OC(=O)CC(C)C)C(=O)O)cc1OC(=O)OCCCC
InChIInChI=1S/C27H41NO10/c1-6-8-12-34-25(32)37-21-11-10-20(15-22(21)38-26(33)35-13-9-7-2)17-27(28,24(30)31)16-19(5)36-23(29)14-18(3)4/h10-11,15,18-19H,6-9,12-14,16-17,28H2,1-5H3,(H,30,31)/t19-,27+/m0/s1
InChIKeyZUZVOMZSHOFTNR-UZTOHYMASA-N
MW539.62 g/mol
LogP5.01
Rot. Bonds16

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

(2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid (PubChem CID 68795083) has the molecular formula C27H41NO10 and a molecular weight of 539.62 g/mol. Its IUPAC name is (2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid.

Molecular Properties

Compound Name(2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid
PubChem CID68795083
Molecular FormulaC27H41NO10
Molecular Weight539.62 g/mol
Exact Mass539.27
IUPAC Name(2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid
SMILESCCCCOC(=O)Oc1ccc(C[C@](N)(C[C@H](C)OC(=O)CC(C)C)C(=O)O)cc1OC(=O)OCCCC
InChIInChI=1S/C27H41NO10/c1-6-8-12-34-25(32)37-21-11-10-20(15-22(21)38-26(33)35-13-9-7-2)17-27(28,24(30)31)16-19(5)36-23(29)14-18(3)4/h10-11,15,18-19H,6-9,12-14,16-17,28H2,1-5H3,(H,30,31)/t19-,27+/m0/s1
InChIKeyZUZVOMZSHOFTNR-UZTOHYMASA-N
XLogP5.01
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 55.01
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

(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66947929
(4S)-2-amino-2-[[3,4-bis(3-methylpentanoyloxy)phenyl]methyl]-4-butoxycarbonyloxypentanoic acid
CID 66949370
(4S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)pentanoic acid
CID 66944747
(4S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoic acid
CID 66950271
(4S)-2-amino-4-butoxycarbonyloxy-2-[(3,4-diacetyloxyphenyl)methyl]pentanoic acid
CID 66948989
(4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944176
(4S)-2-amino-2-[[3,4-bis(propoxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
CID 66944328
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66949881
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66945747
methyl (4S)-2-amino-2-[[3,4-bis(3-methylbutanoyloxy)phenyl]methyl]-4-pentoxycarbonyloxypentanoate
CID 66949480
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid?
The IUPAC name of (2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid (CID 68795083) is (2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid.
What is the SMILES notation for (2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid?
The canonical SMILES for (2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid is CCCCOC(=O)Oc1ccc(C[C@](N)(C[C@H](C)OC(=O)CC(C)C)C(=O)O)cc1OC(=O)OCCCC.
What is the InChIKey of (2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid?
The InChIKey is ZUZVOMZSHOFTNR-UZTOHYMASA-N. The full InChI is InChI=1S/C27H41NO10/c1-6-8-12-34-25(32)37-21-11-10-20(15-22(21)38-26(33)35-13-9-7-2)17-27(28,24(30)31)16-19(5)36-23(29)14-18(3)4/h10-11,15,18-19H,6-9,12-14,16-17,28H2,1-5H3,(H,30,31)/t19-,27+/m0/s1.
What are the key properties of (2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid?
(2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid has a molecular weight of 539.62 g/mol, XLogP of 5.01, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutanoyloxy)pentanoic acid is sourced from PubChem (CID 68795083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).