(2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid

C19H28N2O7 — CID 135236648

IUPAC(2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCN(CCOC[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O7/c1-19(2,3)28-18(25)21(4)10-11-26-13-15(16(22)23)20-17(24)27-12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,20,24)(H,22,23)/t15-/m0/s1
InChIKeyZULUQFLAHOCTMQ-HNNXBMFYSA-N
MW396.44 g/mol
LogP2.25
Rot. Bonds9

About (2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 135236648) has the molecular formula C19H28N2O7 and a molecular weight of 396.44 g/mol. Its IUPAC name is (2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID135236648
Molecular FormulaC19H28N2O7
Molecular Weight396.44 g/mol
Exact Mass396.19
IUPAC Name(2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCN(CCOC[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O7/c1-19(2,3)28-18(25)21(4)10-11-26-13-15(16(22)23)20-17(24)27-12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,20,24)(H,22,23)/t15-/m0/s1
InChIKeyZULUQFLAHOCTMQ-HNNXBMFYSA-N
XLogP2.25
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 66652292
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 150014551
tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 67681906
tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate
CID 59008207
methyl (2S)-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 68716364
3-(2-methyl-2-phenylmethoxypropoxy)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 146471668
(2S)-3-(2,2-dimethylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11232535
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
CID 22858686
benzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
CID 18988027
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 135236648) is (2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid is CN(CCOC[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is ZULUQFLAHOCTMQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N2O7/c1-19(2,3)28-18(25)21(4)10-11-26-13-15(16(22)23)20-17(24)27-12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,20,24)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 396.44 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 135236648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).