(2S)-2-amino-2-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C27H33N3O6 — CID 139211173

IUPAC(2S)-2-amino-2-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@](N)(CN1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1)C(=O)O
InChIInChI=1S/C27H33N3O6/c1-26(2,3)36-24(33)27(28,23(31)32)17-29-12-14-30(15-13-29)25(34)35-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,22H,12-17,28H2,1-3H3,(H,31,32)/t27-/m0/s1
InChIKeyRLFSOQKEYUZZBA-MHZLTWQESA-N
MW495.58 g/mol
LogP2.68
Rot. Bonds6

About (2S)-2-amino-2-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

(2S)-2-amino-2-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 139211173) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is (2S)-2-amino-2-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID139211173
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Name(2S)-2-amino-2-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@](N)(CN1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1)C(=O)O
InChIInChI=1S/C27H33N3O6/c1-26(2,3)36-24(33)27(28,23(31)32)17-29-12-14-30(15-13-29)25(34)35-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,22H,12-17,28H2,1-3H3,(H,31,32)/t27-/m0/s1
InChIKeyRLFSOQKEYUZZBA-MHZLTWQESA-N
XLogP2.68
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid
CID 132771137
(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid
CID 139211169
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
tert-butyl carbamate;9H-fluoren-9-ylmethyl 4-iminopiperidine-1-carboxylate
CID 143674727
ethyl 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 66854441
(3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 59904204
1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-2-carboxylic acid
CID 2756149
(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 56980534
2-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]propanoic acid
CID 63310757
4-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 165470136
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]propanoic acid
CID 165463246

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of (2S)-2-amino-2-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 139211173) is (2S)-2-amino-2-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-amino-2-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-amino-2-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)[C@](N)(CN1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is RLFSOQKEYUZZBA-MHZLTWQESA-N. The full InChI is InChI=1S/C27H33N3O6/c1-26(2,3)36-24(33)27(28,23(31)32)17-29-12-14-30(15-13-29)25(34)35-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,22H,12-17,28H2,1-3H3,(H,31,32)/t27-/m0/s1.
What are the key properties of (2S)-2-amino-2-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
(2S)-2-amino-2-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 495.58 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 139211173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).