(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-3-methoxypropanoic acid

C27H26N2O6 — CID 165448330

IUPAC(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-3-methoxypropanoic acid
SMILESCOC[C@H](NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1)C(=O)O
InChIInChI=1S/C27H26N2O6/c1-34-16-23(26(31)32)28-25(30)24(17-9-3-2-4-10-17)29-27(33)35-15-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h2-14,22-24H,15-16H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t23-,24-/m0/s1
InChIKeyVEMHHLBLLQXLCK-ZEQRLZLVSA-N
MW474.51 g/mol
LogP3.48
Rot. Bonds9

About (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-3-methoxypropanoic acid

(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-3-methoxypropanoic acid (PubChem CID 165448330) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-3-methoxypropanoic acid
PubChem CID165448330
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-3-methoxypropanoic acid
SMILESCOC[C@H](NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1)C(=O)O
InChIInChI=1S/C27H26N2O6/c1-34-16-23(26(31)32)28-25(30)24(17-9-3-2-4-10-17)29-27(33)35-15-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h2-14,22-24H,15-16H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t23-,24-/m0/s1
InChIKeyVEMHHLBLLQXLCK-ZEQRLZLVSA-N
XLogP3.48
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-3-methoxypropanoic acid with MolForge

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Related Compounds

2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]butanoic acid
CID 165479235
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-phenylacetic acid
CID 170836423
(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 18397404
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;N-methoxymethanamine
CID 91143180
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylselanylpropanoic acid
CID 122173660
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxy-4-oxopentanoic acid
CID 107507017
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxybutanoic acid
CID 165483755
2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 24729690
3-cyclopropyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 156691122

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-3-methoxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-3-methoxypropanoic acid (CID 165448330) is (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-3-methoxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-3-methoxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-3-methoxypropanoic acid is COC[C@H](NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-3-methoxypropanoic acid?
The InChIKey is VEMHHLBLLQXLCK-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-34-16-23(26(31)32)28-25(30)24(17-9-3-2-4-10-17)29-27(33)35-15-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h2-14,22-24H,15-16H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-3-methoxypropanoic acid?
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-3-methoxypropanoic acid has a molecular weight of 474.51 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-3-methoxypropanoic acid is sourced from PubChem (CID 165448330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).