2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid

C17H21N5O4 — CID 67430533

IUPAC2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid
SMILESNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C17H21N5O4/c18-17(26)14(6-13-7-19-11-20-13)21-15(23)9-22(10-16(24)25)8-12-4-2-1-3-5-12/h1-5,7,11,14H,6,8-10H2,(H2,18,26)(H,19,20)(H,21,23)(H,24,25)/t14-/m0/s1
InChIKeyPQQPKLVPLPZWQU-AWEZNQCLSA-N
MW359.39 g/mol
LogP-0.49
Rot. Bonds10

About 2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid

2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid (PubChem CID 67430533) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid
PubChem CID67430533
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid
SMILESNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C17H21N5O4/c18-17(26)14(6-13-7-19-11-20-13)21-15(23)9-22(10-16(24)25)8-12-4-2-1-3-5-12/h1-5,7,11,14H,6,8-10H2,(H2,18,26)(H,19,20)(H,21,23)(H,24,25)/t14-/m0/s1
InChIKeyPQQPKLVPLPZWQU-AWEZNQCLSA-N
XLogP-0.49
TPSA141.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid with MolForge

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Related Compounds

2-[benzyl-[2-[[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid
CID 67421786
2-[[2-[[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-(naphthalen-2-ylmethyl)amino]acetic acid
CID 67411077
2-amino-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 19882267
(2S)-2-[[2-[[(2Z)-2-(aminohydrazinylidene)-2-(methylideneamino)ethyl]-benzylamino]acetyl]amino]-3-(1H-imidazol-5-yl)-N-methylpropanamide
CID 88906074
(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanamide
CID 92523863
2-[[2-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid
CID 67421276
(2S)-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[2-(9H-fluoren-9-yl)acetyl]amino]-3-phenylpropanamide
CID 57225844
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
2-[2-[[5-amino-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]-[2-(methylamino)-2-oxoethyl]amino]ethyl-[2-[[2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-(2-oxobutyl)amino]ethyl]amino]acetic acid
CID 58283813
2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid
CID 20693281
tert-butyl 3-(1H-imidazol-5-yl)-2-[[2-[methyl(3-phenylpropyl)amino]acetyl]amino]propanoate
CID 123393242

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid?
The IUPAC name of 2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid (CID 67430533) is 2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid is NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN(CC(=O)O)Cc1ccccc1.
What is the InChIKey of 2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid?
The InChIKey is PQQPKLVPLPZWQU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N5O4/c18-17(26)14(6-13-7-19-11-20-13)21-15(23)9-22(10-16(24)25)8-12-4-2-1-3-5-12/h1-5,7,11,14H,6,8-10H2,(H2,18,26)(H,19,20)(H,21,23)(H,24,25)/t14-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid?
2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid has a molecular weight of 359.39 g/mol, XLogP of -0.49, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid is sourced from PubChem (CID 67430533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).