2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid

C20H27N3O5 — CID 59100962

IUPAC2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N[C@H](Cc1cncn1COCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C20H27N3O5/c1-14(2)8-17(19(24)25)22-18(20(26)27)9-16-10-21-12-23(16)13-28-11-15-6-4-3-5-7-15/h3-7,10,12,14,17-18,22H,8-9,11,13H2,1-2H3,(H,24,25)(H,26,27)/t17?,18-/m1/s1
InChIKeyQUYIEDREOIFBJH-QRWMCTBCSA-N
MW389.45 g/mol
LogP2.14
Rot. Bonds12

About 2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid

2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 59100962) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID59100962
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N[C@H](Cc1cncn1COCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C20H27N3O5/c1-14(2)8-17(19(24)25)22-18(20(26)27)9-16-10-21-12-23(16)13-28-11-15-6-4-3-5-7-15/h3-7,10,12,14,17-18,22H,8-9,11,13H2,1-2H3,(H,24,25)(H,26,27)/t17?,18-/m1/s1
InChIKeyQUYIEDREOIFBJH-QRWMCTBCSA-N
XLogP2.14
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-2-[[1-oxo-1-(2-phenylethylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]pentanoic acid
CID 20596038
2-[[1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]pentanoic acid
CID 20596037
(2S)-2-[[(1S)-1-carboxy-2-[3-[(4-iodophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 58632859
(2S)-2-(1H-indole-2-carbonylamino)-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid
CID 54560853
(2S)-2-[(2-tert-butylsulfonyl-3-phenylpropanoyl)amino]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanoic acid
CID 22864502
2-[[1-carboxy-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 20595980
2-[[(1S)-2-(3-benzylimidazol-4-yl)-1-carboxyethyl]amino]-3-methylpentanoic acid
CID 59101013
(2S)-2-[(5-methyl-2-oxohexan-3-yl)amino]-3-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propanoic acid
CID 59100889
(2S)-3-[3-[(2,6-dichlorophenyl)methyl]imidazol-4-yl]-2-[(5-methyl-2-oxohexan-3-yl)amino]propanoic acid
CID 59100989
2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
CID 23573106
(2S)-3-(3-benzylimidazol-4-yl)-2-(prop-2-enoylamino)propanoic acid;ethane
CID 90969843
(2S)-3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]propanoic acid
CID 10276063

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (CID 59100962) is 2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(N[C@H](Cc1cncn1COCc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is QUYIEDREOIFBJH-QRWMCTBCSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-14(2)8-17(19(24)25)22-18(20(26)27)9-16-10-21-12-23(16)13-28-11-15-6-4-3-5-7-15/h3-7,10,12,14,17-18,22H,8-9,11,13H2,1-2H3,(H,24,25)(H,26,27)/t17?,18-/m1/s1.
What are the key properties of 2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 389.45 g/mol, XLogP of 2.14, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-carboxy-2-[3-(phenylmethoxymethyl)imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 59100962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).