[4-[(2S)-3-[methoxy(methyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]methylcarbamic acid

C21H25N3O7 — CID 155209916

IUPAC[4-[(2S)-3-[methoxy(methyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]methylcarbamic acid
SMILESCON(C)C(=O)[C@H](COc1ccc(CNC(=O)O)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H25N3O7/c1-24(29-2)19(25)18(23-21(28)31-13-16-6-4-3-5-7-16)14-30-17-10-8-15(9-11-17)12-22-20(26)27/h3-11,18,22H,12-14H2,1-2H3,(H,23,28)(H,26,27)/t18-/m0/s1
InChIKeyBTHYTMMJORBAPN-SFHVURJKSA-N
MW431.45 g/mol
LogP2.15
Rot. Bonds10

About [4-[(2S)-3-[methoxy(methyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]methylcarbamic acid

[4-[(2S)-3-[methoxy(methyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]methylcarbamic acid (PubChem CID 155209916) has the molecular formula C21H25N3O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is [4-[(2S)-3-[methoxy(methyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[(2S)-3-[methoxy(methyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]methylcarbamic acid
PubChem CID155209916
Molecular FormulaC21H25N3O7
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Name[4-[(2S)-3-[methoxy(methyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]methylcarbamic acid
SMILESCON(C)C(=O)[C@H](COc1ccc(CNC(=O)O)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H25N3O7/c1-24(29-2)19(25)18(23-21(28)31-13-16-6-4-3-5-7-16)14-30-17-10-8-15(9-11-17)12-22-20(26)27/h3-11,18,22H,12-14H2,1-2H3,(H,23,28)(H,26,27)/t18-/m0/s1
InChIKeyBTHYTMMJORBAPN-SFHVURJKSA-N
XLogP2.15
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 22134570
benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate
CID 73292966
benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]phenoxy]-1-oxopropan-2-yl]carbamate
CID 162512536
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15659549
benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10469699
benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 56694181
benzyl N-[(2R)-3-methoxy-1-[[4-(methoxymethyl)phenyl]methylamino]-1-oxopropan-2-yl]carbamate
CID 66870075
benzyl N-[3-methoxy-1-[[4-(methoxymethyl)phenyl]methylamino]-1-oxopropan-2-yl]carbamate
CID 77199497
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025
benzyl N-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 77420822
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54291526

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-[methoxy(methyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]methylcarbamic acid?
The IUPAC name of [4-[(2S)-3-[methoxy(methyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]methylcarbamic acid (CID 155209916) is [4-[(2S)-3-[methoxy(methyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]methylcarbamic acid.
What is the SMILES notation for [4-[(2S)-3-[methoxy(methyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]methylcarbamic acid?
The canonical SMILES for [4-[(2S)-3-[methoxy(methyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]methylcarbamic acid is CON(C)C(=O)[C@H](COc1ccc(CNC(=O)O)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of [4-[(2S)-3-[methoxy(methyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]methylcarbamic acid?
The InChIKey is BTHYTMMJORBAPN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N3O7/c1-24(29-2)19(25)18(23-21(28)31-13-16-6-4-3-5-7-16)14-30-17-10-8-15(9-11-17)12-22-20(26)27/h3-11,18,22H,12-14H2,1-2H3,(H,23,28)(H,26,27)/t18-/m0/s1.
What are the key properties of [4-[(2S)-3-[methoxy(methyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]methylcarbamic acid?
[4-[(2S)-3-[methoxy(methyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]methylcarbamic acid has a molecular weight of 431.45 g/mol, XLogP of 2.15, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-[methoxy(methyl)amino]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]phenyl]methylcarbamic acid is sourced from PubChem (CID 155209916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).