2-[[(2S)-3-cyclopenta-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid

C15H22N2O5 — CID 101162785

IUPAC2-[[(2S)-3-cyclopenta-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC1=CC=CC1)C(=O)NCC(=O)O
InChIInChI=1S/C15H22N2O5/c1-15(2,3)22-14(21)17-11(8-10-6-4-5-7-10)13(20)16-9-12(18)19/h4-6,11H,7-9H2,1-3H3,(H,16,20)(H,17,21)(H,18,19)/t11-/m0/s1
InChIKeyXYGKJGPCBROREP-NSHDSACASA-N
MW310.35 g/mol
LogP1.36
Rot. Bonds6

About 2-[[(2S)-3-cyclopenta-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid

2-[[(2S)-3-cyclopenta-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid (PubChem CID 101162785) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[[(2S)-3-cyclopenta-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-3-cyclopenta-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid
PubChem CID101162785
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name2-[[(2S)-3-cyclopenta-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC1=CC=CC1)C(=O)NCC(=O)O
InChIInChI=1S/C15H22N2O5/c1-15(2,3)22-14(21)17-11(8-10-6-4-5-7-10)13(20)16-9-12(18)19/h4-6,11H,7-9H2,1-3H3,(H,16,20)(H,17,21)(H,18,19)/t11-/m0/s1
InChIKeyXYGKJGPCBROREP-NSHDSACASA-N
XLogP1.36
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S)-3-cyclopenta-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid
CID 153047675
(3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 15200226
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]acetic acid
CID 45034966
2-[[2-[[2-[[3-[4-(hydroperoxyamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 21299896
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 7014898
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
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155559004
2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid
CID 11072088
2-[[2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoyl]amino]acetic acid
CID 3334116
2-[4-[(2S)-3-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxoacetic acid
CID 24938526

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-cyclopenta-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-3-cyclopenta-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid (CID 101162785) is 2-[[(2S)-3-cyclopenta-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-3-cyclopenta-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-3-cyclopenta-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid is CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-3-cyclopenta-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid?
The InChIKey is XYGKJGPCBROREP-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N2O5/c1-15(2,3)22-14(21)17-11(8-10-6-4-5-7-10)13(20)16-9-12(18)19/h4-6,11H,7-9H2,1-3H3,(H,16,20)(H,17,21)(H,18,19)/t11-/m0/s1.
What are the key properties of 2-[[(2S)-3-cyclopenta-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid?
2-[[(2S)-3-cyclopenta-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid has a molecular weight of 310.35 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-cyclopenta-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid is sourced from PubChem (CID 101162785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).