tert-butyl (2R,3S)-2-hydroxy-3-[(1S,2S)-2-methylcyclopropyl]-3-(phenylmethoxycarbonylamino)propanoate

C19H27NO5 — CID 67265797

IUPACtert-butyl (2R,3S)-2-hydroxy-3-[(1S,2S)-2-methylcyclopropyl]-3-(phenylmethoxycarbonylamino)propanoate
SMILESC[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-12-10-14(12)15(16(21)17(22)25-19(2,3)4)20-18(23)24-11-13-8-6-5-7-9-13/h5-9,12,14-16,21H,10-11H2,1-4H3,(H,20,23)/t12-,14-,15-,16+/m0/s1
InChIKeyPXVXMVNQOWOXQD-QCEMKRCNSA-N
MW349.43 g/mol
LogP2.64
Rot. Bonds6

About tert-butyl (2R,3S)-2-hydroxy-3-[(1S,2S)-2-methylcyclopropyl]-3-(phenylmethoxycarbonylamino)propanoate

tert-butyl (2R,3S)-2-hydroxy-3-[(1S,2S)-2-methylcyclopropyl]-3-(phenylmethoxycarbonylamino)propanoate (PubChem CID 67265797) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-hydroxy-3-[(1S,2S)-2-methylcyclopropyl]-3-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-hydroxy-3-[(1S,2S)-2-methylcyclopropyl]-3-(phenylmethoxycarbonylamino)propanoate
PubChem CID67265797
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nametert-butyl (2R,3S)-2-hydroxy-3-[(1S,2S)-2-methylcyclopropyl]-3-(phenylmethoxycarbonylamino)propanoate
SMILESC[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-12-10-14(12)15(16(21)17(22)25-19(2,3)4)20-18(23)24-11-13-8-6-5-7-9-13/h5-9,12,14-16,21H,10-11H2,1-4H3,(H,20,23)/t12-,14-,15-,16+/m0/s1
InChIKeyPXVXMVNQOWOXQD-QCEMKRCNSA-N
XLogP2.64
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,3S)-2-hydroxy-3-[(1S,2S)-2-methylcyclopropyl]-3-(phenylmethoxycarbonylamino)propanoate with MolForge

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Related Compounds

tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl 2-hydroxy-4-(1-hydroxycyclobutyl)-3-(phenylmethoxycarbonylamino)butanoate
CID 58909013
benzyl N-[(2R)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-3-en-2-yl]carbamate
CID 167414443
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
benzyl N-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 77305296
(2S)-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 23241893
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate
CID 150767368

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-hydroxy-3-[(1S,2S)-2-methylcyclopropyl]-3-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl (2R,3S)-2-hydroxy-3-[(1S,2S)-2-methylcyclopropyl]-3-(phenylmethoxycarbonylamino)propanoate (CID 67265797) is tert-butyl (2R,3S)-2-hydroxy-3-[(1S,2S)-2-methylcyclopropyl]-3-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl (2R,3S)-2-hydroxy-3-[(1S,2S)-2-methylcyclopropyl]-3-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl (2R,3S)-2-hydroxy-3-[(1S,2S)-2-methylcyclopropyl]-3-(phenylmethoxycarbonylamino)propanoate is C[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)[C@@H](O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-2-hydroxy-3-[(1S,2S)-2-methylcyclopropyl]-3-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is PXVXMVNQOWOXQD-QCEMKRCNSA-N. The full InChI is InChI=1S/C19H27NO5/c1-12-10-14(12)15(16(21)17(22)25-19(2,3)4)20-18(23)24-11-13-8-6-5-7-9-13/h5-9,12,14-16,21H,10-11H2,1-4H3,(H,20,23)/t12-,14-,15-,16+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-2-hydroxy-3-[(1S,2S)-2-methylcyclopropyl]-3-(phenylmethoxycarbonylamino)propanoate?
tert-butyl (2R,3S)-2-hydroxy-3-[(1S,2S)-2-methylcyclopropyl]-3-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 349.43 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-hydroxy-3-[(1S,2S)-2-methylcyclopropyl]-3-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 67265797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).