(2S)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)phenyl]propanoic acid

C22H27N3O6 — CID 154196971

IUPAC(2S)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(C[C@H](N)C(=O)O)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C22H27N3O6/c1-22(2,3)31-21(29)24-17-11-7-10-15(12-16(23)19(26)27)18(17)25-20(28)30-13-14-8-5-4-6-9-14/h4-11,16H,12-13,23H2,1-3H3,(H,24,29)(H,25,28)(H,26,27)/t16-/m0/s1
InChIKeyBHTXHCXPUBNSFC-INIZCTEOSA-N
MW429.47 g/mol
LogP3.74
Rot. Bonds7

About (2S)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)phenyl]propanoic acid

(2S)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)phenyl]propanoic acid (PubChem CID 154196971) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)phenyl]propanoic acid
PubChem CID154196971
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name(2S)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(C[C@H](N)C(=O)O)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C22H27N3O6/c1-22(2,3)31-21(29)24-17-11-7-10-15(12-16(23)19(26)27)18(17)25-20(28)30-13-14-8-5-4-6-9-14/h4-11,16H,12-13,23H2,1-3H3,(H,24,29)(H,25,28)(H,26,27)/t16-/m0/s1
InChIKeyBHTXHCXPUBNSFC-INIZCTEOSA-N
XLogP3.74
TPSA139.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
2-[2-hydroxy-6-(phenylmethoxycarbonylamino)phenyl]propanoic acid
CID 139948436
2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
CID 117115210
ethane;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]acetate
CID 156725209
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 2757209
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl (2S)-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 67634334
(2S)-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
CID 68910910

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)phenyl]propanoic acid (CID 154196971) is (2S)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)phenyl]propanoic acid is CC(C)(C)OC(=O)Nc1cccc(C[C@H](N)C(=O)O)c1NC(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)phenyl]propanoic acid?
The InChIKey is BHTXHCXPUBNSFC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-22(2,3)31-21(29)24-17-11-7-10-15(12-16(23)19(26)27)18(17)25-20(28)30-13-14-8-5-4-6-9-14/h4-11,16H,12-13,23H2,1-3H3,(H,24,29)(H,25,28)(H,26,27)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)phenyl]propanoic acid?
(2S)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)phenyl]propanoic acid has a molecular weight of 429.47 g/mol, XLogP of 3.74, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)phenyl]propanoic acid is sourced from PubChem (CID 154196971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).