2-[2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]acetic acid

C19H27N3O4 — CID 95140673

IUPAC2-[2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]acetic acid
SMILESO=C(O)CNc1ccccc1C(=O)N1CCN(CC2CC2)[C@@H](CCO)C1
InChIInChI=1S/C19H27N3O4/c23-10-7-15-13-22(9-8-21(15)12-14-5-6-14)19(26)16-3-1-2-4-17(16)20-11-18(24)25/h1-4,14-15,20,23H,5-13H2,(H,24,25)/t15-/m0/s1
InChIKeyDNDWYVFUNXNGCL-HNNXBMFYSA-N
MW361.44 g/mol
LogP1.10
Rot. Bonds8

About 2-[2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]acetic acid

2-[2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]acetic acid (PubChem CID 95140673) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]acetic acid
PubChem CID95140673
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name2-[2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]acetic acid
SMILESO=C(O)CNc1ccccc1C(=O)N1CCN(CC2CC2)[C@@H](CCO)C1
InChIInChI=1S/C19H27N3O4/c23-10-7-15-13-22(9-8-21(15)12-14-5-6-14)19(26)16-3-1-2-4-17(16)20-11-18(24)25/h1-4,14-15,20,23H,5-13H2,(H,24,25)/t15-/m0/s1
InChIKeyDNDWYVFUNXNGCL-HNNXBMFYSA-N
XLogP1.10
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]acetic acid
CID 50977591
2-[2-(pyrrolidine-1-carbonyl)anilino]acetic acid
CID 50969463
[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 97192875
[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[3-(4-fluorophenyl)phenyl]methanone
CID 118779614
[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-(1H-indol-5-yl)methanone
CID 91768627
6-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-pyrazin-2-one
CID 126453041
(4-ethyl-3-methylpiperazin-1-yl)-[2-(propylamino)phenyl]methanone
CID 63605316
(3R)-4-(cyclopropylmethyl)-N-(4-ethylsulfanylphenyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
CID 97444820
2-[2-[(1R,5R)-9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]anilino]acetic acid
CID 98365268
(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)-N-(2-pyrazol-1-ylethyl)piperazine-1-carboxamide
CID 126451762
(3S)-4-(cyclopropylmethyl)-N-[(5-fluoro-2-methylphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide
CID 126432194
2-(2-chloro-4-fluorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 91790650

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]acetic acid?
The IUPAC name of 2-[2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]acetic acid (CID 95140673) is 2-[2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]acetic acid.
What is the SMILES notation for 2-[2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]acetic acid?
The canonical SMILES for 2-[2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]acetic acid is O=C(O)CNc1ccccc1C(=O)N1CCN(CC2CC2)[C@@H](CCO)C1.
What is the InChIKey of 2-[2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]acetic acid?
The InChIKey is DNDWYVFUNXNGCL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N3O4/c23-10-7-15-13-22(9-8-21(15)12-14-5-6-14)19(26)16-3-1-2-4-17(16)20-11-18(24)25/h1-4,14-15,20,23H,5-13H2,(H,24,25)/t15-/m0/s1.
What are the key properties of 2-[2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]acetic acid?
2-[2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]acetic acid has a molecular weight of 361.44 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]acetic acid is sourced from PubChem (CID 95140673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).