methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(ethenylamino)propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

C17H27N3O4 — CID 166893657

IUPACmethyl (2S)-2-[[(2S)-3-cyclopropyl-2-(ethenylamino)propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
SMILESC=CN[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)OC
InChIInChI=1S/C17H27N3O4/c1-3-18-13(9-11-6-7-11)16(22)20-14(17(23)24-2)10-12-5-4-8-19-15(12)21/h3,11-14,18H,1,4-10H2,2H3,(H,19,21)(H,20,22)/t12-,13-,14-/m0/s1
InChIKeyFKFJYHDDRBDDCN-IHRRRGAJSA-N
MW337.42 g/mol
LogP0.46
Rot. Bonds9

About methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(ethenylamino)propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(ethenylamino)propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (PubChem CID 166893657) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(ethenylamino)propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-cyclopropyl-2-(ethenylamino)propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
PubChem CID166893657
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Namemethyl (2S)-2-[[(2S)-3-cyclopropyl-2-(ethenylamino)propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
SMILESC=CN[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)OC
InChIInChI=1S/C17H27N3O4/c1-3-18-13(9-11-6-7-11)16(22)20-14(17(23)24-2)10-12-5-4-8-19-15(12)21/h3,11-14,18H,1,4-10H2,2H3,(H,19,21)(H,20,22)/t12-,13-,14-/m0/s1
InChIKeyFKFJYHDDRBDDCN-IHRRRGAJSA-N
XLogP0.46
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;hydrochloride
CID 162478934
methyl 2-[(2-amino-3-cyclobutylpropanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175458281
methyl (2S)-2-[[(2S)-2-[(7-chloro-5-fluoro-1H-indol-2-yl)methylamino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 170015965
methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175458211
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 167481035
methyl (2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158532363
methyl 2-[[2-[(4-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 175458515
methyl 2-[[2-[(7-chloro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 175458447
methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 155736248
methyl (2S)-2-[[(2S)-2-[(4-chloro-5-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 162479572
methyl (2S)-2-[[(2S)-2-[(4-chloro-7-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 166893755
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(3-phenylpropanoylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 164532081

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(ethenylamino)propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(ethenylamino)propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (CID 166893657) is methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(ethenylamino)propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(ethenylamino)propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(ethenylamino)propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is C=CN[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(ethenylamino)propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The InChIKey is FKFJYHDDRBDDCN-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-3-18-13(9-11-6-7-11)16(22)20-14(17(23)24-2)10-12-5-4-8-19-15(12)21/h3,11-14,18H,1,4-10H2,2H3,(H,19,21)(H,20,22)/t12-,13-,14-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(ethenylamino)propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(ethenylamino)propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate has a molecular weight of 337.42 g/mol, XLogP of 0.46, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(ethenylamino)propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is sourced from PubChem (CID 166893657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).