(3R,4S,5S)-4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxopentyl]amino]-3-methoxy-5-methylheptanoic acid

C30H40N2O6 — CID 118468785

IUPAC(3R,4S,5S)-4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxopentyl]amino]-3-methoxy-5-methylheptanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)[C@@H](CC(=O)O)OC
InChIInChI=1S/C30H40N2O6/c1-6-19(4)29(26(37-5)15-27(34)35)31-16-25(33)28(18(2)3)32-30(36)38-17-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,18-19,24,26,28-29,31H,6,15-17H2,1-5H3,(H,32,36)(H,34,35)/t19-,26+,28-,29-/m0/s1
InChIKeyMIUPFDUIKKDZFI-RDHJYNDCSA-N
MW524.66 g/mol
LogP4.61
Rot. Bonds14

About (3R,4S,5S)-4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxopentyl]amino]-3-methoxy-5-methylheptanoic acid

(3R,4S,5S)-4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxopentyl]amino]-3-methoxy-5-methylheptanoic acid (PubChem CID 118468785) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is (3R,4S,5S)-4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxopentyl]amino]-3-methoxy-5-methylheptanoic acid.

Molecular Properties

Compound Name(3R,4S,5S)-4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxopentyl]amino]-3-methoxy-5-methylheptanoic acid
PubChem CID118468785
Molecular FormulaC30H40N2O6
Molecular Weight524.66 g/mol
Exact Mass524.29
IUPAC Name(3R,4S,5S)-4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxopentyl]amino]-3-methoxy-5-methylheptanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)[C@@H](CC(=O)O)OC
InChIInChI=1S/C30H40N2O6/c1-6-19(4)29(26(37-5)15-27(34)35)31-16-25(33)28(18(2)3)32-30(36)38-17-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,18-19,24,26,28-29,31H,6,15-17H2,1-5H3,(H,32,36)(H,34,35)/t19-,26+,28-,29-/m0/s1
InChIKeyMIUPFDUIKKDZFI-RDHJYNDCSA-N
XLogP4.61
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,4S,5S)-4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxopentyl]amino]-3-methoxy-5-methylheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,5S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-5-methylheptanoic acid
CID 170895498
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992514
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992511
2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412621
2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412620
methyl (2S)-2-[[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10528214
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 14777674
2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 122403258

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxopentyl]amino]-3-methoxy-5-methylheptanoic acid?
The IUPAC name of (3R,4S,5S)-4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxopentyl]amino]-3-methoxy-5-methylheptanoic acid (CID 118468785) is (3R,4S,5S)-4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxopentyl]amino]-3-methoxy-5-methylheptanoic acid.
What is the SMILES notation for (3R,4S,5S)-4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxopentyl]amino]-3-methoxy-5-methylheptanoic acid?
The canonical SMILES for (3R,4S,5S)-4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxopentyl]amino]-3-methoxy-5-methylheptanoic acid is CC[C@H](C)[C@H](NCC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)[C@@H](CC(=O)O)OC.
What is the InChIKey of (3R,4S,5S)-4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxopentyl]amino]-3-methoxy-5-methylheptanoic acid?
The InChIKey is MIUPFDUIKKDZFI-RDHJYNDCSA-N. The full InChI is InChI=1S/C30H40N2O6/c1-6-19(4)29(26(37-5)15-27(34)35)31-16-25(33)28(18(2)3)32-30(36)38-17-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,18-19,24,26,28-29,31H,6,15-17H2,1-5H3,(H,32,36)(H,34,35)/t19-,26+,28-,29-/m0/s1.
What are the key properties of (3R,4S,5S)-4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxopentyl]amino]-3-methoxy-5-methylheptanoic acid?
(3R,4S,5S)-4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxopentyl]amino]-3-methoxy-5-methylheptanoic acid has a molecular weight of 524.66 g/mol, XLogP of 4.61, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxopentyl]amino]-3-methoxy-5-methylheptanoic acid is sourced from PubChem (CID 118468785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).