(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(1H-indol-3-yl)pentanoic acid

C28H26N2O4 — CID 2756075

IUPAC(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(1H-indol-3-yl)pentanoic acid
SMILESO=C(O)CC[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H26N2O4/c31-27(32)14-13-19(15-18-16-29-26-12-6-5-7-20(18)26)30-28(33)34-17-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-12,16,19,25,29H,13-15,17H2,(H,30,33)(H,31,32)/t19-/m1/s1
InChIKeyUOWIRRUTUJSIFI-LJQANCHMSA-N
MW454.53 g/mol
LogP5.48
Rot. Bonds8

About (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(1H-indol-3-yl)pentanoic acid

(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(1H-indol-3-yl)pentanoic acid (PubChem CID 2756075) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(1H-indol-3-yl)pentanoic acid.

Molecular Properties

Compound Name(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(1H-indol-3-yl)pentanoic acid
PubChem CID2756075
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(1H-indol-3-yl)pentanoic acid
SMILESO=C(O)CC[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H26N2O4/c31-27(32)14-13-19(15-18-16-29-26-12-6-5-7-20(18)26)30-28(33)34-17-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-12,16,19,25,29H,13-15,17H2,(H,30,33)(H,31,32)/t19-/m1/s1
InChIKeyUOWIRRUTUJSIFI-LJQANCHMSA-N
XLogP5.48
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

9H-fluoren-9-ylmethyl N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 71024265
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 131873978
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(1H-indol-3-yl)propanoic acid
CID 156757873
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 22629894
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 11006463
[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] acetate
CID 42630937
(4-phenylmethoxyphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 71311538
(2R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-(1H-indol-3-yl)pentanoic acid
CID 57355811
ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate
CID 175853114
(3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid
CID 7010013
(2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 46781641
(2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 21308673

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(1H-indol-3-yl)pentanoic acid?
The IUPAC name of (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(1H-indol-3-yl)pentanoic acid (CID 2756075) is (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(1H-indol-3-yl)pentanoic acid.
What is the SMILES notation for (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(1H-indol-3-yl)pentanoic acid?
The canonical SMILES for (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(1H-indol-3-yl)pentanoic acid is O=C(O)CC[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(1H-indol-3-yl)pentanoic acid?
The InChIKey is UOWIRRUTUJSIFI-LJQANCHMSA-N. The full InChI is InChI=1S/C28H26N2O4/c31-27(32)14-13-19(15-18-16-29-26-12-6-5-7-20(18)26)30-28(33)34-17-25-23-10-3-1-8-21(23)22-9-2-4-11-24(22)25/h1-12,16,19,25,29H,13-15,17H2,(H,30,33)(H,31,32)/t19-/m1/s1.
What are the key properties of (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(1H-indol-3-yl)pentanoic acid?
(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(1H-indol-3-yl)pentanoic acid has a molecular weight of 454.53 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(1H-indol-3-yl)pentanoic acid is sourced from PubChem (CID 2756075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).