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

C20H26N4O5 — CID 71297169

IUPAC2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN(CCCc1ccccc1)CC(=O)O
InChIInChI=1S/C20H26N4O5/c1-29-20(28)17(10-16-11-21-14-22-16)23-18(25)12-24(13-19(26)27)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,11,14,17H,5,8-10,12-13H2,1H3,(H,21,22)(H,23,25)(H,26,27)/t17-/m0/s1
InChIKeyOLFNGPVNZBLJOR-KRWDZBQOSA-N
MW402.45 g/mol
LogP0.63
Rot. Bonds12

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

2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid (PubChem CID 71297169) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid
PubChem CID71297169
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN(CCCc1ccccc1)CC(=O)O
InChIInChI=1S/C20H26N4O5/c1-29-20(28)17(10-16-11-21-14-22-16)23-18(25)12-24(13-19(26)27)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,11,14,17H,5,8-10,12-13H2,1H3,(H,21,22)(H,23,25)(H,26,27)/t17-/m0/s1
InChIKeyOLFNGPVNZBLJOR-KRWDZBQOSA-N
XLogP0.63
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid?
The IUPAC name of 2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid (CID 71297169) is 2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid is COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN(CCCc1ccccc1)CC(=O)O.
What is the InChIKey of 2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid?
The InChIKey is OLFNGPVNZBLJOR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-29-20(28)17(10-16-11-21-14-22-16)23-18(25)12-24(13-19(26)27)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,11,14,17H,5,8-10,12-13H2,1H3,(H,21,22)(H,23,25)(H,26,27)/t17-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid?
2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid has a molecular weight of 402.45 g/mol, XLogP of 0.63, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid is sourced from PubChem (CID 71297169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).