2-[3-(3-aminopropyl)-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid

C19H26N4O6 — CID 22435562

IUPAC2-[3-(3-aminopropyl)-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
SMILESNCCCC1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C19H26N4O6/c20-8-4-7-15-18(27)22(12-17(25)26)9-10-23(15)16(24)11-21-19(28)29-13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13,20H2,(H,21,28)(H,25,26)
InChIKeyQNWFQDICRCFPKQ-UHFFFAOYSA-N
MW406.44 g/mol
LogP-0.22
Rot. Bonds9

About 2-[3-(3-aminopropyl)-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid

2-[3-(3-aminopropyl)-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid (PubChem CID 22435562) has the molecular formula C19H26N4O6 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[3-(3-aminopropyl)-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-aminopropyl)-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
PubChem CID22435562
Molecular FormulaC19H26N4O6
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC Name2-[3-(3-aminopropyl)-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
SMILESNCCCC1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C19H26N4O6/c20-8-4-7-15-18(27)22(12-17(25)26)9-10-23(15)16(24)11-21-19(28)29-13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13,20H2,(H,21,28)(H,25,26)
InChIKeyQNWFQDICRCFPKQ-UHFFFAOYSA-N
XLogP-0.22
TPSA142.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
CID 10962809
2-[3-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
CID 57017027
2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid
CID 70048237
2-[(3S)-4-[(2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetic acid
CID 54425150
benzyl N-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-oxopiperazin-1-yl]-2-oxoethyl]carbamate
CID 173251100
2-[4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetic acid
CID 19361526
2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 24803212
2-[(2S)-4-(carboxymethyl)-1-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]amino]acetyl]-3-oxopiperazin-2-yl]acetic acid;hydrochloride
CID 70043757
2-[3-methoxycarbonyl-2-oxo-4-[2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetic acid
CID 21200229
3-[(2S)-4-(carboxymethyl)-1-[2-[[4-[2-(dimethylamino)ethyl]benzoyl]amino]acetyl]-3-oxopiperazin-2-yl]propanoic acid
CID 10528032
2-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]acetic acid
CID 23213435
benzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazine-1-carboxylate
CID 10694128

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminopropyl)-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[3-(3-aminopropyl)-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid (CID 22435562) is 2-[3-(3-aminopropyl)-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-aminopropyl)-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(3-aminopropyl)-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid is NCCCC1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of 2-[3-(3-aminopropyl)-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid?
The InChIKey is QNWFQDICRCFPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O6/c20-8-4-7-15-18(27)22(12-17(25)26)9-10-23(15)16(24)11-21-19(28)29-13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13,20H2,(H,21,28)(H,25,26).
What are the key properties of 2-[3-(3-aminopropyl)-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid?
2-[3-(3-aminopropyl)-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid has a molecular weight of 406.44 g/mol, XLogP of -0.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminopropyl)-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 22435562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).