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

C29H31N3O5 — CID 146417908

IUPAC[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]phenyl]carbamic acid
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(NC(=O)O)cc1
InChIInChI=1S/C29H31N3O5/c1-18(2)15-26(27(33)30-16-19-11-13-20(14-12-19)31-28(34)35)32-29(36)37-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-14,18,25-26,31H,15-17H2,1-2H3,(H,30,33)(H,32,36)(H,34,35)/t26-/m0/s1
InChIKeyKCWTZGFGOJQMLO-SANMLTNESA-N
MW501.58 g/mol
LogP5.35
Rot. Bonds9

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

[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]phenyl]carbamic acid (PubChem CID 146417908) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is [4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]phenyl]carbamic acid
PubChem CID146417908
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Name[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]phenyl]carbamic acid
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(NC(=O)O)cc1
InChIInChI=1S/C29H31N3O5/c1-18(2)15-26(27(33)30-16-19-11-13-20(14-12-19)31-28(34)35)32-29(36)37-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-14,18,25-26,31H,15-17H2,1-2H3,(H,30,33)(H,32,36)(H,34,35)/t26-/m0/s1
InChIKeyKCWTZGFGOJQMLO-SANMLTNESA-N
XLogP5.35
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid
CID 146417938
[4-[[[(2S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid
CID 146417926
9H-fluoren-9-ylmethyl N-[(2S)-1-[[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxybutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10747777
9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281
(2S)-4-(4-acetamidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171702893
(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175915425
9H-fluoren-9-ylmethyl N-[(2R)-1-[[4-(aminomethyl)phenyl]methylamino]-1,5-dioxohexan-2-yl]carbamate
CID 58991303
(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22943221
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 170905620
benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate
CID 100954365
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 67117093

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]phenyl]carbamic acid?
The IUPAC name of [4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]phenyl]carbamic acid (CID 146417908) is [4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]phenyl]carbamic acid.
What is the SMILES notation for [4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]phenyl]carbamic acid?
The canonical SMILES for [4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]phenyl]carbamic acid is CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1ccc(NC(=O)O)cc1.
What is the InChIKey of [4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]phenyl]carbamic acid?
The InChIKey is KCWTZGFGOJQMLO-SANMLTNESA-N. The full InChI is InChI=1S/C29H31N3O5/c1-18(2)15-26(27(33)30-16-19-11-13-20(14-12-19)31-28(34)35)32-29(36)37-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-14,18,25-26,31H,15-17H2,1-2H3,(H,30,33)(H,32,36)(H,34,35)/t26-/m0/s1.
What are the key properties of [4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]phenyl]carbamic acid?
[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]phenyl]carbamic acid has a molecular weight of 501.58 g/mol, XLogP of 5.35, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]phenyl]carbamic acid is sourced from PubChem (CID 146417908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).