(2R)-2-[(carbamoylamino)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid

C25H23N3O5 — CID 176654259

IUPAC(2R)-2-[(carbamoylamino)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid
SMILESNC(=O)NN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H23N3O5/c26-24(31)27-28(22(23(29)30)14-16-8-2-1-3-9-16)25(32)33-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-22H,14-15H2,(H,29,30)(H3,26,27,31)/t22-/m1/s1
InChIKeyLUCNSTOBKGHOHB-JOCHJYFZSA-N
MW445.48 g/mol
LogP3.52
Rot. Bonds6

About (2R)-2-[(carbamoylamino)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid

(2R)-2-[(carbamoylamino)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid (PubChem CID 176654259) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is (2R)-2-[(carbamoylamino)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(carbamoylamino)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid
PubChem CID176654259
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name(2R)-2-[(carbamoylamino)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid
SMILESNC(=O)NN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H23N3O5/c26-24(31)27-28(22(23(29)30)14-16-8-2-1-3-9-16)25(32)33-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-22H,14-15H2,(H,29,30)(H3,26,27,31)/t22-/m1/s1
InChIKeyLUCNSTOBKGHOHB-JOCHJYFZSA-N
XLogP3.52
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 175971001
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73090543
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-naphthalen-2-ylpropanoic acid
CID 54171762
2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 78063599
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid
CID 155695169
(2,3,4,5,6-pentafluorophenyl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoate
CID 146680015
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
(2S)-2-deuterio-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid
CID 24773494
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid
CID 172529478
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-methyl-3-pyridinyl)propanoic acid
CID 155695232
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(carbamoylamino)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(carbamoylamino)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid (CID 176654259) is (2R)-2-[(carbamoylamino)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(carbamoylamino)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(carbamoylamino)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid is NC(=O)NN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[(carbamoylamino)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is LUCNSTOBKGHOHB-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23N3O5/c26-24(31)27-28(22(23(29)30)14-16-8-2-1-3-9-16)25(32)33-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-22H,14-15H2,(H,29,30)(H3,26,27,31)/t22-/m1/s1.
What are the key properties of (2R)-2-[(carbamoylamino)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
(2R)-2-[(carbamoylamino)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 445.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(carbamoylamino)-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 176654259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).