(2S)-2-[[(1S)-1-carboxy-2-[5-(3,5-dimethylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid

C21H27NO5 — CID 58633184

IUPAC(2S)-2-[[(1S)-1-carboxy-2-[5-(3,5-dimethylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCc1cc(C)cc(-c2ccc(C[C@H](N[C@@H](CC(C)C)C(=O)O)C(=O)O)o2)c1
InChIInChI=1S/C21H27NO5/c1-12(2)7-17(20(23)24)22-18(21(25)26)11-16-5-6-19(27-16)15-9-13(3)8-14(4)10-15/h5-6,8-10,12,17-18,22H,7,11H2,1-4H3,(H,23,24)(H,25,26)/t17-,18-/m0/s1
InChIKeyUVXGJFWAZSNIAP-ROUUACIJSA-N
MW373.45 g/mol
LogP3.65
Rot. Bonds9

About (2S)-2-[[(1S)-1-carboxy-2-[5-(3,5-dimethylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid

(2S)-2-[[(1S)-1-carboxy-2-[5-(3,5-dimethylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 58633184) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-[5-(3,5-dimethylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-[5-(3,5-dimethylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID58633184
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-[5-(3,5-dimethylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCc1cc(C)cc(-c2ccc(C[C@H](N[C@@H](CC(C)C)C(=O)O)C(=O)O)o2)c1
InChIInChI=1S/C21H27NO5/c1-12(2)7-17(20(23)24)22-18(21(25)26)11-16-5-6-19(27-16)15-9-13(3)8-14(4)10-15/h5-6,8-10,12,17-18,22H,7,11H2,1-4H3,(H,23,24)(H,25,26)/t17-,18-/m0/s1
InChIKeyUVXGJFWAZSNIAP-ROUUACIJSA-N
XLogP3.65
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(1S)-1-carboxy-2-[5-(3,5-dimethylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid
CID 120510873
(2R)-4-methyl-2-[(5-phenylfuran-2-yl)methylamino]pentanoic acid
CID 95003395
(2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid
CID 58632916
2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
CID 66528004
2-[[1-carboxy-2-[4-[(3,5-dimethylphenyl)methyl]-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 23573012
2-[[1-carboxy-2-[5-(3,4-dichlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid
CID 22144095
2-[[1-carboxy-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-[2-[[1-carboxy-2-[3-[2-(3-fluorophenyl)ethyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-3-(5-phenylfuran-2-yl)propanoic acid
CID 155162821
2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 23572948
2-[[2-carboxy-2-[5-(4-methylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 70086148
1-[5-(3,5-dimethylphenyl)furan-2-yl]-N-methylmethanamine
CID 43624832
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(3-methylphenyl)furan-2-yl]propanoic acid
CID 170882669
2-[5-(3-methylphenyl)furan-2-yl]acetic acid
CID 35754290

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[5-(3,5-dimethylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[5-(3,5-dimethylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid (CID 58633184) is (2S)-2-[[(1S)-1-carboxy-2-[5-(3,5-dimethylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-[5-(3,5-dimethylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-[5-(3,5-dimethylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid is Cc1cc(C)cc(-c2ccc(C[C@H](N[C@@H](CC(C)C)C(=O)O)C(=O)O)o2)c1.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-[5-(3,5-dimethylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is UVXGJFWAZSNIAP-ROUUACIJSA-N. The full InChI is InChI=1S/C21H27NO5/c1-12(2)7-17(20(23)24)22-18(21(25)26)11-16-5-6-19(27-16)15-9-13(3)8-14(4)10-15/h5-6,8-10,12,17-18,22H,7,11H2,1-4H3,(H,23,24)(H,25,26)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-[5-(3,5-dimethylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(1S)-1-carboxy-2-[5-(3,5-dimethylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 373.45 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-2-[5-(3,5-dimethylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 58633184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).