ethyl 1-amino-2-(2-aminoacetyl)-2-[2-(phenylmethoxycarbonylamino)propanoyl]cyclopentane-1-carboxylate

C21H29N3O6 — CID 67828176

IUPACethyl 1-amino-2-(2-aminoacetyl)-2-[2-(phenylmethoxycarbonylamino)propanoyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(N)CCCC1(C(=O)CN)C(=O)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H29N3O6/c1-3-29-18(27)21(23)11-7-10-20(21,16(25)12-22)17(26)14(2)24-19(28)30-13-15-8-5-4-6-9-15/h4-6,8-9,14H,3,7,10-13,22-23H2,1-2H3,(H,24,28)
InChIKeyKLSYULPYVQKVKG-UHFFFAOYSA-N
MW419.48 g/mol
LogP0.83
Rot. Bonds9

About ethyl 1-amino-2-(2-aminoacetyl)-2-[2-(phenylmethoxycarbonylamino)propanoyl]cyclopentane-1-carboxylate

ethyl 1-amino-2-(2-aminoacetyl)-2-[2-(phenylmethoxycarbonylamino)propanoyl]cyclopentane-1-carboxylate (PubChem CID 67828176) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is ethyl 1-amino-2-(2-aminoacetyl)-2-[2-(phenylmethoxycarbonylamino)propanoyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-2-(2-aminoacetyl)-2-[2-(phenylmethoxycarbonylamino)propanoyl]cyclopentane-1-carboxylate
PubChem CID67828176
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Nameethyl 1-amino-2-(2-aminoacetyl)-2-[2-(phenylmethoxycarbonylamino)propanoyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(N)CCCC1(C(=O)CN)C(=O)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H29N3O6/c1-3-29-18(27)21(23)11-7-10-20(21,16(25)12-22)17(26)14(2)24-19(28)30-13-15-8-5-4-6-9-15/h4-6,8-9,14H,3,7,10-13,22-23H2,1-2H3,(H,24,28)
InChIKeyKLSYULPYVQKVKG-UHFFFAOYSA-N
XLogP0.83
TPSA150.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
CID 71437616
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl 1-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylate
CID 139907855
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
2-[benzyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 134519580
ethyl 2-[[2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]acetate
CID 23278167
cyclopentyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 171836039
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017

Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-2-(2-aminoacetyl)-2-[2-(phenylmethoxycarbonylamino)propanoyl]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-amino-2-(2-aminoacetyl)-2-[2-(phenylmethoxycarbonylamino)propanoyl]cyclopentane-1-carboxylate (CID 67828176) is ethyl 1-amino-2-(2-aminoacetyl)-2-[2-(phenylmethoxycarbonylamino)propanoyl]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-amino-2-(2-aminoacetyl)-2-[2-(phenylmethoxycarbonylamino)propanoyl]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-amino-2-(2-aminoacetyl)-2-[2-(phenylmethoxycarbonylamino)propanoyl]cyclopentane-1-carboxylate is CCOC(=O)C1(N)CCCC1(C(=O)CN)C(=O)C(C)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 1-amino-2-(2-aminoacetyl)-2-[2-(phenylmethoxycarbonylamino)propanoyl]cyclopentane-1-carboxylate?
The InChIKey is KLSYULPYVQKVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-3-29-18(27)21(23)11-7-10-20(21,16(25)12-22)17(26)14(2)24-19(28)30-13-15-8-5-4-6-9-15/h4-6,8-9,14H,3,7,10-13,22-23H2,1-2H3,(H,24,28).
What are the key properties of ethyl 1-amino-2-(2-aminoacetyl)-2-[2-(phenylmethoxycarbonylamino)propanoyl]cyclopentane-1-carboxylate?
ethyl 1-amino-2-(2-aminoacetyl)-2-[2-(phenylmethoxycarbonylamino)propanoyl]cyclopentane-1-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 0.83, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-2-(2-aminoacetyl)-2-[2-(phenylmethoxycarbonylamino)propanoyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 67828176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).