methyl 3-[ethyl-[(2S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate

C23H37N3O6 — CID 10895666

IUPACmethyl 3-[ethyl-[(2S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate
SMILESCCN(CCC(=O)OC)C[C@@H](CN(C)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H37N3O6/c1-7-26(14-13-20(27)30-6)16-19(15-25(5)22(29)32-23(2,3)4)24-21(28)31-17-18-11-9-8-10-12-18/h8-12,19H,7,13-17H2,1-6H3,(H,24,28)/t19-/m1/s1
InChIKeyUMJIIIGCLYNMDY-LJQANCHMSA-N
MW451.56 g/mol
LogP3.03
Rot. Bonds11

About methyl 3-[ethyl-[(2S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate

methyl 3-[ethyl-[(2S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate (PubChem CID 10895666) has the molecular formula C23H37N3O6 and a molecular weight of 451.56 g/mol. Its IUPAC name is methyl 3-[ethyl-[(2S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[ethyl-[(2S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate
PubChem CID10895666
Molecular FormulaC23H37N3O6
Molecular Weight451.56 g/mol
Exact Mass451.27
IUPAC Namemethyl 3-[ethyl-[(2S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate
SMILESCCN(CCC(=O)OC)C[C@@H](CN(C)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H37N3O6/c1-7-26(14-13-20(27)30-6)16-19(15-25(5)22(29)32-23(2,3)4)24-21(28)31-17-18-11-9-8-10-12-18/h8-12,19H,7,13-17H2,1-6H3,(H,24,28)/t19-/m1/s1
InChIKeyUMJIIIGCLYNMDY-LJQANCHMSA-N
XLogP3.03
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-[ethyl-[(2S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 66652292
tert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate
CID 57029548
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
methyl (2S)-3-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 57007906
(2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 135236648
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519
tert-butyl 5-hydroxy-4-(phenylmethoxycarbonylamino)pentanoate
CID 23434416
benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane
CID 144943449
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate
CID 59008207
methyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 11091426
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 70111006

Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl-[(2S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate?
The IUPAC name of methyl 3-[ethyl-[(2S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate (CID 10895666) is methyl 3-[ethyl-[(2S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate.
What is the SMILES notation for methyl 3-[ethyl-[(2S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate?
The canonical SMILES for methyl 3-[ethyl-[(2S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate is CCN(CCC(=O)OC)C[C@@H](CN(C)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-[ethyl-[(2S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate?
The InChIKey is UMJIIIGCLYNMDY-LJQANCHMSA-N. The full InChI is InChI=1S/C23H37N3O6/c1-7-26(14-13-20(27)30-6)16-19(15-25(5)22(29)32-23(2,3)4)24-21(28)31-17-18-11-9-8-10-12-18/h8-12,19H,7,13-17H2,1-6H3,(H,24,28)/t19-/m1/s1.
What are the key properties of methyl 3-[ethyl-[(2S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate?
methyl 3-[ethyl-[(2S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate has a molecular weight of 451.56 g/mol, XLogP of 3.03, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl-[(2S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate is sourced from PubChem (CID 10895666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).