2-[[2-[[(2S)-2-(tert-butylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid

C17H25N3O4 — CID 167242834

IUPAC2-[[2-[[(2S)-2-(tert-butylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
SMILESCC(C)(C)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C17H25N3O4/c1-17(2,3)20-13(9-12-7-5-4-6-8-12)16(24)19-10-14(21)18-11-15(22)23/h4-8,13,20H,9-11H2,1-3H3,(H,18,21)(H,19,24)(H,22,23)/t13-/m0/s1
InChIKeyQNULLUWUHJJSPF-ZDUSSCGKSA-N
MW335.40 g/mol
LogP0.30
Rot. Bonds8

About 2-[[2-[[(2S)-2-(tert-butylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2S)-2-(tert-butylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid (PubChem CID 167242834) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-(tert-butylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-2-(tert-butylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
PubChem CID167242834
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name2-[[2-[[(2S)-2-(tert-butylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
SMILESCC(C)(C)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C17H25N3O4/c1-17(2,3)20-13(9-12-7-5-4-6-8-12)16(24)19-10-14(21)18-11-15(22)23/h4-8,13,20H,9-11H2,1-3H3,(H,18,21)(H,19,24)(H,22,23)/t13-/m0/s1
InChIKeyQNULLUWUHJJSPF-ZDUSSCGKSA-N
XLogP0.30
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[[(2S)-2-(tert-butylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 70669722
2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 10268658
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 139455877
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
(2R)-2-[[2-[[2-(tert-butylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 167243280
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 6992441
N-[(2S)-1-[[2-(2,2-dimethylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide
CID 177098095
2-[[2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoyl]amino]acetic acid
CID 3334116
2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 175957602
2-[[(2S)-3-phenyl-2-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid
CID 171843596

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-2-(tert-butylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(2S)-2-(tert-butylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid (CID 167242834) is 2-[[2-[[(2S)-2-(tert-butylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-2-(tert-butylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-2-(tert-butylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid is CC(C)(C)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[(2S)-2-(tert-butylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is QNULLUWUHJJSPF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-17(2,3)20-13(9-12-7-5-4-6-8-12)16(24)19-10-14(21)18-11-15(22)23/h4-8,13,20H,9-11H2,1-3H3,(H,18,21)(H,19,24)(H,22,23)/t13-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-2-(tert-butylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(2S)-2-(tert-butylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 335.40 g/mol, XLogP of 0.30, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-2-(tert-butylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 167242834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).