(2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(1-fluorocyclopropyl)propanoic acid

C17H29FN2O5 — CID 175899168

IUPAC(2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(1-fluorocyclopropyl)propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N[C@@H](CC1(F)CC1)C(=O)O)C(C)(C)C
InChIInChI=1S/C17H29FN2O5/c1-15(2,3)11(20-14(24)25-16(4,5)6)12(21)19-10(13(22)23)9-17(18)7-8-17/h10-11H,7-9H2,1-6H3,(H,19,21)(H,20,24)(H,22,23)/t10-,11+/m0/s1
InChIKeyMSDMCABDVXPGLK-WDEREUQCSA-N
MW360.43 g/mol
LogP2.39
Rot. Bonds6

About (2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(1-fluorocyclopropyl)propanoic acid

(2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(1-fluorocyclopropyl)propanoic acid (PubChem CID 175899168) has the molecular formula C17H29FN2O5 and a molecular weight of 360.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(1-fluorocyclopropyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(1-fluorocyclopropyl)propanoic acid
PubChem CID175899168
Molecular FormulaC17H29FN2O5
Molecular Weight360.43 g/mol
Exact Mass360.21
IUPAC Name(2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(1-fluorocyclopropyl)propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N[C@@H](CC1(F)CC1)C(=O)O)C(C)(C)C
InChIInChI=1S/C17H29FN2O5/c1-15(2,3)11(20-14(24)25-16(4,5)6)12(21)19-10(13(22)23)9-17(18)7-8-17/h10-11H,7-9H2,1-6H3,(H,19,21)(H,20,24)(H,22,23)/t10-,11+/m0/s1
InChIKeyMSDMCABDVXPGLK-WDEREUQCSA-N
XLogP2.39
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(1-fluorocyclopropyl)propanoic acid with MolForge

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Related Compounds

methyl (2R)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylsulfanylpropanoate
CID 171484432
3-[1-(1-fluoroethenyl)cyclobutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163651503
(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170168089
(2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane
CID 144923624
tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane
CID 145466117
tert-butyl N-[(2R)-1-fluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 86760074
(2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid
CID 10692349
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 54117720
(2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 25417945
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 141364905

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(1-fluorocyclopropyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(1-fluorocyclopropyl)propanoic acid (CID 175899168) is (2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(1-fluorocyclopropyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(1-fluorocyclopropyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(1-fluorocyclopropyl)propanoic acid is CC(C)(C)OC(=O)N[C@H](C(=O)N[C@@H](CC1(F)CC1)C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(1-fluorocyclopropyl)propanoic acid?
The InChIKey is MSDMCABDVXPGLK-WDEREUQCSA-N. The full InChI is InChI=1S/C17H29FN2O5/c1-15(2,3)11(20-14(24)25-16(4,5)6)12(21)19-10(13(22)23)9-17(18)7-8-17/h10-11H,7-9H2,1-6H3,(H,19,21)(H,20,24)(H,22,23)/t10-,11+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(1-fluorocyclopropyl)propanoic acid?
(2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(1-fluorocyclopropyl)propanoic acid has a molecular weight of 360.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(1-fluorocyclopropyl)propanoic acid is sourced from PubChem (CID 175899168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).