(3S,4S)-4-[1-(9H-fluoren-9-ylmethoxy)ethenylamino]-3-hydroxy-6-methylheptanoic acid

C24H29NO4 — CID 67598558

IUPAC(3S,4S)-4-[1-(9H-fluoren-9-ylmethoxy)ethenylamino]-3-hydroxy-6-methylheptanoic acid
SMILESC=C(N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H29NO4/c1-15(2)12-22(23(26)13-24(27)28)25-16(3)29-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,15,21-23,25-26H,3,12-14H2,1-2H3,(H,27,28)/t22-,23-/m0/s1
InChIKeyNIFZIBVLCCRKHM-GOTSBHOMSA-N
MW395.50 g/mol
LogP4.13
Rot. Bonds10

About (3S,4S)-4-[1-(9H-fluoren-9-ylmethoxy)ethenylamino]-3-hydroxy-6-methylheptanoic acid

(3S,4S)-4-[1-(9H-fluoren-9-ylmethoxy)ethenylamino]-3-hydroxy-6-methylheptanoic acid (PubChem CID 67598558) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is (3S,4S)-4-[1-(9H-fluoren-9-ylmethoxy)ethenylamino]-3-hydroxy-6-methylheptanoic acid.

Molecular Properties

Compound Name(3S,4S)-4-[1-(9H-fluoren-9-ylmethoxy)ethenylamino]-3-hydroxy-6-methylheptanoic acid
PubChem CID67598558
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name(3S,4S)-4-[1-(9H-fluoren-9-ylmethoxy)ethenylamino]-3-hydroxy-6-methylheptanoic acid
SMILESC=C(N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H29NO4/c1-15(2)12-22(23(26)13-24(27)28)25-16(3)29-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,15,21-23,25-26H,3,12-14H2,1-2H3,(H,27,28)/t22-,23-/m0/s1
InChIKeyNIFZIBVLCCRKHM-GOTSBHOMSA-N
XLogP4.13
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylheptanoate
CID 75365719
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypentanoic acid
CID 4712559
(3S,5S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-5-methylheptanoic acid
CID 170895498
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanylhexanoic acid
CID 4712557
(3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]amino]butanoic acid
CID 165498207
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4-methylpentanoic acid
CID 58273355
4-(9H-fluoren-9-ylmethoxycarbonyloxy)-3-hydroxy-4-oxobutanoic acid
CID 175993953
5-cyclohexyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypentanoic acid
CID 4712576
1,1,1,3,3,3-hexafluoropropan-2-yl (3S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methyl-2-methylideneheptanoate
CID 101098598
9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
(2R)-2-[[(2R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 138911357

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[1-(9H-fluoren-9-ylmethoxy)ethenylamino]-3-hydroxy-6-methylheptanoic acid?
The IUPAC name of (3S,4S)-4-[1-(9H-fluoren-9-ylmethoxy)ethenylamino]-3-hydroxy-6-methylheptanoic acid (CID 67598558) is (3S,4S)-4-[1-(9H-fluoren-9-ylmethoxy)ethenylamino]-3-hydroxy-6-methylheptanoic acid.
What is the SMILES notation for (3S,4S)-4-[1-(9H-fluoren-9-ylmethoxy)ethenylamino]-3-hydroxy-6-methylheptanoic acid?
The canonical SMILES for (3S,4S)-4-[1-(9H-fluoren-9-ylmethoxy)ethenylamino]-3-hydroxy-6-methylheptanoic acid is C=C(N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3S,4S)-4-[1-(9H-fluoren-9-ylmethoxy)ethenylamino]-3-hydroxy-6-methylheptanoic acid?
The InChIKey is NIFZIBVLCCRKHM-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H29NO4/c1-15(2)12-22(23(26)13-24(27)28)25-16(3)29-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,15,21-23,25-26H,3,12-14H2,1-2H3,(H,27,28)/t22-,23-/m0/s1.
What are the key properties of (3S,4S)-4-[1-(9H-fluoren-9-ylmethoxy)ethenylamino]-3-hydroxy-6-methylheptanoic acid?
(3S,4S)-4-[1-(9H-fluoren-9-ylmethoxy)ethenylamino]-3-hydroxy-6-methylheptanoic acid has a molecular weight of 395.50 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[1-(9H-fluoren-9-ylmethoxy)ethenylamino]-3-hydroxy-6-methylheptanoic acid is sourced from PubChem (CID 67598558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).