ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate

C21H30N2O7 — CID 22788102

IUPACethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C21H30N2O7/c1-6-28-21(27)17(23-20(26)16(22)9-12(2)3)10-15-7-8-18(29-13(4)24)19(11-15)30-14(5)25/h7-8,11-12,16-17H,6,9-10,22H2,1-5H3,(H,23,26)/t16-,17-/m0/s1
InChIKeyJENKJALOCISQIH-IRXDYDNUSA-N
MW422.48 g/mol
LogP1.50
Rot. Bonds10

About ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate

ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate (PubChem CID 22788102) has the molecular formula C21H30N2O7 and a molecular weight of 422.48 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
PubChem CID22788102
Molecular FormulaC21H30N2O7
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC Nameethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C21H30N2O7/c1-6-28-21(27)17(23-20(26)16(22)9-12(2)3)10-15-7-8-18(29-13(4)24)19(11-15)30-14(5)25/h7-8,11-12,16-17H,6,9-10,22H2,1-5H3,(H,23,26)/t16-,17-/m0/s1
InChIKeyJENKJALOCISQIH-IRXDYDNUSA-N
XLogP1.50
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 3048781
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788073
[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl] (2S)-2-amino-4-methylpentanoate
CID 57290886
benzyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 22788095
ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075
[(2S,3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylpentanoate
CID 91289025
methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 24738427
[(3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 66950831
[4-(2-benzamido-3-ethoxy-3-oxopropyl)-2-benzoyloxyphenyl] benzoate
CID 162952199
methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
CID 11565804
[4-(2-aminobutyl)-2-ethoxyphenyl] acetate
CID 170889343
(3S)-3-amino-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
CID 70635998

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate (CID 22788102) is ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate is CCOC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)[C@@H](N)CC(C)C.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate?
The InChIKey is JENKJALOCISQIH-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H30N2O7/c1-6-28-21(27)17(23-20(26)16(22)9-12(2)3)10-15-7-8-18(29-13(4)24)19(11-15)30-14(5)25/h7-8,11-12,16-17H,6,9-10,22H2,1-5H3,(H,23,26)/t16-,17-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate?
ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate has a molecular weight of 422.48 g/mol, XLogP of 1.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate is sourced from PubChem (CID 22788102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).