[4-[[[(2S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid

C29H29N3O5 — CID 146417926

IUPAC[4-[[[(2S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(CNC(=O)[C@H](CC2CC2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C29H29N3O5/c33-27(30-16-19-11-13-20(14-12-19)31-28(34)35)26(15-18-9-10-18)32-29(36)37-17-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-8,11-14,18,25-26,31H,9-10,15-17H2,(H,30,33)(H,32,36)(H,34,35)/t26-/m0/s1
InChIKeyGBMRWDFVOWRVME-SANMLTNESA-N
MW499.57 g/mol
LogP5.10
Rot. Bonds9

About [4-[[[(2S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid

[4-[[[(2S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid (PubChem CID 146417926) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is [4-[[[(2S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[[[(2S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid
PubChem CID146417926
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name[4-[[[(2S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(CNC(=O)[C@H](CC2CC2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C29H29N3O5/c33-27(30-16-19-11-13-20(14-12-19)31-28(34)35)26(15-18-9-10-18)32-29(36)37-17-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-8,11-14,18,25-26,31H,9-10,15-17H2,(H,30,33)(H,32,36)(H,34,35)/t26-/m0/s1
InChIKeyGBMRWDFVOWRVME-SANMLTNESA-N
XLogP5.10
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]phenyl]carbamic acid
CID 146417908
[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid
CID 146417938
4-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methylamino)-3-oxopropyl]piperidine-1-carboxylic acid
CID 170161592
(2S)-4-(4-acetamidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171702893
9H-fluoren-9-ylmethyl N-[(2R)-1-[[4-(aminomethyl)phenyl]methylamino]-1,5-dioxohexan-2-yl]carbamate
CID 58991303
(2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 172641454
cyclopentyl (2R)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 122539263
(3S)-4-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171703009
acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131675536
9H-fluoren-9-ylmethyl N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2461108
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]benzoic acid
CID 139533437
9H-fluoren-9-ylmethyl N-[(2S)-3-cyclohexyl-1-[[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamate
CID 10842200

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid?
The IUPAC name of [4-[[[(2S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid (CID 146417926) is [4-[[[(2S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid.
What is the SMILES notation for [4-[[[(2S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid?
The canonical SMILES for [4-[[[(2S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid is O=C(O)Nc1ccc(CNC(=O)[C@H](CC2CC2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of [4-[[[(2S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid?
The InChIKey is GBMRWDFVOWRVME-SANMLTNESA-N. The full InChI is InChI=1S/C29H29N3O5/c33-27(30-16-19-11-13-20(14-12-19)31-28(34)35)26(15-18-9-10-18)32-29(36)37-17-25-23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-8,11-14,18,25-26,31H,9-10,15-17H2,(H,30,33)(H,32,36)(H,34,35)/t26-/m0/s1.
What are the key properties of [4-[[[(2S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid?
[4-[[[(2S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid has a molecular weight of 499.57 g/mol, XLogP of 5.10, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid is sourced from PubChem (CID 146417926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).